Materials Data on CeFe5 by Materials Project

doi:10.17188/1187734

Title: Materials Data on CeFe5 by Materials Project

Abstract

CeFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.89 Å) and twelve longer (3.22 Å) Ce–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ce and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeCe4Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Fe atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-11317

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; CeFe5; Ce-Fe

OSTI Identifier:: 1187734

DOI:: https://doi.org/10.17188/1187734

Citation Formats


                    The Materials Project. Materials Data on CeFe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187734.

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                    The Materials Project. Materials Data on CeFe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187734

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                    The Materials Project. 2020.  
"Materials Data on CeFe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187734.  https://www.osti.gov/servlets/purl/1187734. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187734,

  title        = {Materials Data on CeFe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.89 Å) and twelve longer (3.22 Å) Ce–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ce and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeCe4Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Fe atoms.},

  doi          = {10.17188/1187734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187734

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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)