Materials Data on SrScBe by Materials Project

doi:10.17188/1279166

Title: Materials Data on SrScBe by Materials Project

Abstract

SrBeSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Sc atoms. All Sr–Be bond lengths are 3.01 Å. All Sr–Sc bond lengths are 3.01 Å. Be is bonded to four equivalent Sr atoms to form BeSr4 tetrahedra that share corners with four equivalent ScSr4 tetrahedra, corners with twelve equivalent BeSr4 tetrahedra, and edges with six equivalent ScSr4 tetrahedra. Sc is bonded to four equivalent Sr atoms to form ScSr4 tetrahedra that share corners with four equivalent BeSr4 tetrahedra, corners with twelve equivalent ScSr4 tetrahedra, and edges with six equivalent BeSr4 tetrahedra.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-23

Other Number(s):: mp-631468

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; SrScBe; Be-Sc-Sr

OSTI Identifier:: 1279166

DOI:: 10.17188/1279166

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on SrScBe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279166.

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                    Persson, Kristin, & Project, Materials. Materials Data on SrScBe by Materials Project.  United States.  doi:10.17188/1279166.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on SrScBe by Materials Project".  United States.  doi:10.17188/1279166.  https://www.osti.gov/servlets/purl/1279166. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1279166,

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

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

  abstractNote = {SrBeSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Sc atoms. All Sr–Be bond lengths are 3.01 Å. All Sr–Sc bond lengths are 3.01 Å. Be is bonded to four equivalent Sr atoms to form BeSr4 tetrahedra that share corners with four equivalent ScSr4 tetrahedra, corners with twelve equivalent BeSr4 tetrahedra, and edges with six equivalent ScSr4 tetrahedra. Sc is bonded to four equivalent Sr atoms to form ScSr4 tetrahedra that share corners with four equivalent BeSr4 tetrahedra, corners with twelve equivalent ScSr4 tetrahedra, and edges with six equivalent BeSr4 tetrahedra.},

  doi          = {10.17188/1279166},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)