Materials Data on ThNiSn by Materials Project

doi:10.17188/1281870

Title: Materials Data on ThNiSn by Materials Project

Abstract

ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Th–Ni bond lengths are 3.04 Å. All Th–Sn bond lengths are 3.04 Å. Ni is bonded to four equivalent Th atoms to form NiTh4 tetrahedra that share corners with four equivalent SnTh4 tetrahedra, corners with twelve equivalent NiTh4 tetrahedra, and edges with six equivalent SnTh4 tetrahedra. Sn is bonded to four equivalent Th atoms to form SnTh4 tetrahedra that share corners with four equivalent NiTh4 tetrahedra, corners with twelve equivalent SnTh4 tetrahedra, and edges with six equivalent NiTh4 tetrahedra.

Publication Date:: 2020-07-16

Other Number(s):: mp-672375

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; ThNiSn; Ni-Sn-Th

OSTI Identifier:: 1281870

DOI:: 10.17188/1281870

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                    The Materials Project. Materials Data on ThNiSn by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281870.

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                    The Materials Project. Materials Data on ThNiSn by Materials Project.  United States.  doi:10.17188/1281870.

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                    The Materials Project. 2020.  
"Materials Data on ThNiSn by Materials Project".  United States.  doi:10.17188/1281870.  https://www.osti.gov/servlets/purl/1281870. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1281870,

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

  author       = {The Materials Project},

  abstractNote = {ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Th–Ni bond lengths are 3.04 Å. All Th–Sn bond lengths are 3.04 Å. Ni is bonded to four equivalent Th atoms to form NiTh4 tetrahedra that share corners with four equivalent SnTh4 tetrahedra, corners with twelve equivalent NiTh4 tetrahedra, and edges with six equivalent SnTh4 tetrahedra. Sn is bonded to four equivalent Th atoms to form SnTh4 tetrahedra that share corners with four equivalent NiTh4 tetrahedra, corners with twelve equivalent SnTh4 tetrahedra, and edges with six equivalent NiTh4 tetrahedra.},

  doi          = {10.17188/1281870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)