Materials Data on FeAg3 by Materials Project

doi:10.17188/1282198

Title: Materials Data on FeAg3 by Materials Project

Abstract

FeAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.80 Å) and six longer (3.23 Å) Fe–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ag atoms.

Publication Date:: 2020-07-23

Other Number(s):: mp-973533

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; FeAg3; Ag-Fe

OSTI Identifier:: 1282198

DOI:: https://doi.org/10.17188/1282198

Citation Formats


                    The Materials Project. Materials Data on FeAg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282198.

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                    The Materials Project. Materials Data on FeAg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282198

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                    The Materials Project. 2020.  
"Materials Data on FeAg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282198.  https://www.osti.gov/servlets/purl/1282198. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1282198,

  title        = {Materials Data on FeAg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.80 Å) and six longer (3.23 Å) Fe–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ag atoms.},

  doi          = {10.17188/1282198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282198

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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)