Materials Data on NbRu2Cl by Materials Project

doi:10.17188/1279134

Title: Materials Data on NbRu2Cl by Materials Project

Abstract

NbRu2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru and six equivalent Cl atoms. All Nb–Ru bond lengths are 2.74 Å. All Nb–Cl bond lengths are 3.17 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Cl atoms. All Ru–Cl bond lengths are 2.74 Å. Cl is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Ru atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-20

Other Number(s):: mp-631412

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; NbRu2Cl; Cl-Nb-Ru

OSTI Identifier:: 1279134

DOI:: 10.17188/1279134

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on NbRu2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279134.

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                    Persson, Kristin, & Project, Materials. Materials Data on NbRu2Cl by Materials Project.  United States.  doi:10.17188/1279134.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on NbRu2Cl by Materials Project".  United States.  doi:10.17188/1279134.  https://www.osti.gov/servlets/purl/1279134. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1279134,

  title        = {Materials Data on NbRu2Cl by Materials Project},

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

  abstractNote = {NbRu2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru and six equivalent Cl atoms. All Nb–Ru bond lengths are 2.74 Å. All Nb–Cl bond lengths are 3.17 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Cl atoms. All Ru–Cl bond lengths are 2.74 Å. Cl is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Ru atoms.},

  doi          = {10.17188/1279134},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1279134

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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 »

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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)