Materials Data on EuTh3 by Materials Project

doi:10.17188/1751446

Title: Materials Data on EuTh3 by Materials Project

Abstract

Th3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Eu atoms to form ThEu4Th8 cuboctahedra that share corners with four equivalent EuTh12 cuboctahedra, corners with fourteen equivalent ThEu4Th8 cuboctahedra, edges with six equivalent EuTh12 cuboctahedra, edges with twelve equivalent ThEu4Th8 cuboctahedra, faces with four equivalent EuTh12 cuboctahedra, and faces with sixteen equivalent ThEu4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–3.62 Å. There are two shorter (3.59 Å) and two longer (3.63 Å) Th–Eu bond lengths. Eu is bonded to twelve equivalent Th atoms to form EuTh12 cuboctahedra that share corners with six equivalent EuTh12 cuboctahedra, corners with twelve equivalent ThEu4Th8 cuboctahedra, edges with eighteen equivalent ThEu4Th8 cuboctahedra, faces with eight equivalent EuTh12 cuboctahedra, and faces with twelve equivalent ThEu4Th8 cuboctahedra.

Publication Date:: 2020-05-03

Other Number(s):: mp-1184539

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; EuTh3; Eu-Th

OSTI Identifier:: 1751446

DOI:: https://doi.org/10.17188/1751446

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                    The Materials Project. Materials Data on EuTh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751446.

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                    The Materials Project. Materials Data on EuTh3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751446

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                    The Materials Project. 2020.  
"Materials Data on EuTh3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751446.  https://www.osti.gov/servlets/purl/1751446. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751446,

  title        = {Materials Data on EuTh3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Eu atoms to form ThEu4Th8 cuboctahedra that share corners with four equivalent EuTh12 cuboctahedra, corners with fourteen equivalent ThEu4Th8 cuboctahedra, edges with six equivalent EuTh12 cuboctahedra, edges with twelve equivalent ThEu4Th8 cuboctahedra, faces with four equivalent EuTh12 cuboctahedra, and faces with sixteen equivalent ThEu4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–3.62 Å. There are two shorter (3.59 Å) and two longer (3.63 Å) Th–Eu bond lengths. Eu is bonded to twelve equivalent Th atoms to form EuTh12 cuboctahedra that share corners with six equivalent EuTh12 cuboctahedra, corners with twelve equivalent ThEu4Th8 cuboctahedra, edges with eighteen equivalent ThEu4Th8 cuboctahedra, faces with eight equivalent EuTh12 cuboctahedra, and faces with twelve equivalent ThEu4Th8 cuboctahedra.},

  doi          = {10.17188/1751446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

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)