Materials Data on HfCr2 by Materials Project

doi:10.17188/1307952

Title: Materials Data on HfCr2 by Materials Project

Abstract

HfCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Cr atoms. All Hf–Hf bond lengths are 3.07 Å. All Hf–Cr bond lengths are 2.94 Å. Cr is bonded to six equivalent Hf and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.51 Å.

Publication Date:: 2017-06-07

Other Number(s):: mp-819

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; HfCr2; Cr-Hf

OSTI Identifier:: 1307952

DOI:: https://doi.org/10.17188/1307952

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                    The Materials Project. Materials Data on HfCr2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1307952.

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                    The Materials Project. Materials Data on HfCr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307952

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                    The Materials Project. 2017.  
"Materials Data on HfCr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307952.  https://www.osti.gov/servlets/purl/1307952. Pub date:Wed Jun 07 00:00:00 EDT 2017

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@article{osti_1307952,

  title        = {Materials Data on HfCr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Cr atoms. All Hf–Hf bond lengths are 3.07 Å. All Hf–Cr bond lengths are 2.94 Å. Cr is bonded to six equivalent Hf and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.51 Å.},

  doi          = {10.17188/1307952},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1307952

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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)