Materials Data on BaNbTc2 by Materials Project

doi:10.17188/1279181

Title: Materials Data on BaNbTc2 by Materials Project

Abstract

BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ba–Tc bond lengths are 2.95 Å. Nb4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.95 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Nb4+ atoms.

Publication Date:: 2020-07-24

Other Number(s):: mp-631491

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; BaNbTc2; Ba-Nb-Tc

OSTI Identifier:: 1279181

DOI:: 10.17188/1279181

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                    The Materials Project. Materials Data on BaNbTc2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279181.

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                    The Materials Project. Materials Data on BaNbTc2 by Materials Project.  United States.  doi:10.17188/1279181.

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                    The Materials Project. 2020.  
"Materials Data on BaNbTc2 by Materials Project".  United States.  doi:10.17188/1279181.  https://www.osti.gov/servlets/purl/1279181. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1279181,

  title        = {Materials Data on BaNbTc2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ba–Tc bond lengths are 2.95 Å. Nb4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.95 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Nb4+ atoms.},

  doi          = {10.17188/1279181},

  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)