Materials Data on Ho by Materials Project

doi:10.17188/1187266

Title: Materials Data on Ho by Materials Project

Abstract

Ho is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.50 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the third Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.50–3.55 Å. In the fourth Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-14

Other Number(s):: mp-10659

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ho; Ho

OSTI Identifier:: 1187266

DOI:: 10.17188/1187266

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Ho by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187266.

Copy to clipboard


                    Persson, Kristin, & Project, Materials. Materials Data on Ho by Materials Project.  United States.  doi:10.17188/1187266.

Copy to clipboard


                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Ho by Materials Project".  United States.  doi:10.17188/1187266.  https://www.osti.gov/servlets/purl/1187266. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1187266,

  title        = {Materials Data on Ho by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {Ho is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.50 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the third Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.50–3.55 Å. In the fourth Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths.},

  doi          = {10.17188/1187266},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1187266

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ho(HO)3 by Materials Project

Dataset Persson, Kristin ; Project, Materials

Ho(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.41 Å) and three longer (2.47 Å) Ho–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Ho3+ and one H1+ atom.
Materials Data on Ho(Mo3S4)2 (SG:148) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni(HO)2 (SG:164) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Rb3Cr(HO)6 (SG:167) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CrP(HO)5 (SG:19) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)