Materials Data on Hf5MnSb2 by Materials Project

doi:10.17188/1707594

Title: Materials Data on Hf5MnSb2 by Materials Project

Abstract

Hf5MnSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Sb atoms. Both Hf–Mn bond lengths are 2.70 Å. There are a spread of Hf–Sb bond distances ranging from 2.94–3.33 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Hf–Sb bond lengths are 2.91 Å. Mn is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. Sb is bonded in a 10-coordinate geometry to ten Hf atoms.

Publication Date:: 2019-01-12

Other Number(s):: mp-1212462

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; Hf5MnSb2; Hf-Mn-Sb

OSTI Identifier:: 1707594

DOI:: https://doi.org/10.17188/1707594

Citation Formats


                    The Materials Project. Materials Data on Hf5MnSb2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707594.

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                    The Materials Project. Materials Data on Hf5MnSb2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707594

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                    The Materials Project. 2019.  
"Materials Data on Hf5MnSb2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707594.  https://www.osti.gov/servlets/purl/1707594. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707594,

  title        = {Materials Data on Hf5MnSb2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf5MnSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Sb atoms. Both Hf–Mn bond lengths are 2.70 Å. There are a spread of Hf–Sb bond distances ranging from 2.94–3.33 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Hf–Sb bond lengths are 2.91 Å. Mn is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. Sb is bonded in a 10-coordinate geometry to ten Hf atoms.},

  doi          = {10.17188/1707594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707594

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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)