Materials Data on KFeP by Materials Project

doi:10.17188/1279043

Title: Materials Data on KFeP by Materials Project

Abstract

KFeP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Fe2+ and six equivalent P3- atoms. All K–Fe bond lengths are 2.77 Å. All K–P bond lengths are 3.20 Å. Fe2+ is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent P3- atoms. All Fe–P bond lengths are 2.77 Å. P3- is bonded in a 10-coordinate geometry to six equivalent K1+ and four equivalent Fe2+ atoms.

Publication Date:: 2020-08-03

Other Number(s):: mp-631274

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; KFeP; Fe-K-P

OSTI Identifier:: 1279043

DOI:: https://doi.org/10.17188/1279043

Citation Formats


                    The Materials Project. Materials Data on KFeP by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279043.

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                    The Materials Project. Materials Data on KFeP by Materials Project.  United States.  doi:https://doi.org/10.17188/1279043

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                    The Materials Project. 2020.  
"Materials Data on KFeP by Materials Project".  United States.  doi:https://doi.org/10.17188/1279043.  https://www.osti.gov/servlets/purl/1279043. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1279043,

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

  author       = {The Materials Project},

  abstractNote = {KFeP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Fe2+ and six equivalent P3- atoms. All K–Fe bond lengths are 2.77 Å. All K–P bond lengths are 3.20 Å. Fe2+ is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent P3- atoms. All Fe–P bond lengths are 2.77 Å. P3- is bonded in a 10-coordinate geometry to six equivalent K1+ and four equivalent Fe2+ atoms.},

  doi          = {10.17188/1279043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1279043

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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)