Materials Data on In2Au3 by Materials Project

doi:10.17188/1686630

Title: Materials Data on In2Au3 by Materials Project

Abstract

Au3In2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to five equivalent In+1.50+ atoms. There are a spread of Au–In bond distances ranging from 2.80–3.19 Å. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent In+1.50+ atoms. All Au–In bond lengths are 2.88 Å. In+1.50+ is bonded in a body-centered cubic geometry to eight Au1- atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1206431

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; In2Au3; Au-In

OSTI Identifier:: 1686630

DOI:: https://doi.org/10.17188/1686630

Citation Formats


                    The Materials Project. Materials Data on In2Au3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686630.

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                    The Materials Project. Materials Data on In2Au3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686630

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                    The Materials Project. 2020.  
"Materials Data on In2Au3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686630.  https://www.osti.gov/servlets/purl/1686630. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1686630,

  title        = {Materials Data on In2Au3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au3In2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to five equivalent In+1.50+ atoms. There are a spread of Au–In bond distances ranging from 2.80–3.19 Å. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent In+1.50+ atoms. All Au–In bond lengths are 2.88 Å. In+1.50+ is bonded in a body-centered cubic geometry to eight Au1- atoms.},

  doi          = {10.17188/1686630},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686630

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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)