Materials Data on Mg16Al12Fe by Materials Project

doi:10.17188/1744383

Title: Materials Data on Mg16Al12Fe by Materials Project

Abstract

Mg16FeAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Fe, and twelve Al atoms. All Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 2.56 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (2.97 Å) and two longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and five Al atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 3.01 Å. Theremore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1185661

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; Mg16Al12Fe; Al-Fe-Mg

OSTI Identifier:: 1744383

DOI:: https://doi.org/10.17188/1744383

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                    The Materials Project. Materials Data on Mg16Al12Fe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744383.

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                    The Materials Project. Materials Data on Mg16Al12Fe by Materials Project.  United States.  doi:https://doi.org/10.17188/1744383

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                    The Materials Project. 2020.  
"Materials Data on Mg16Al12Fe by Materials Project".  United States.  doi:https://doi.org/10.17188/1744383.  https://www.osti.gov/servlets/purl/1744383. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1744383,

  title        = {Materials Data on Mg16Al12Fe by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg16FeAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Fe, and twelve Al atoms. All Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 2.56 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (2.97 Å) and two longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and five Al atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.09 Å. Fe is bonded in a 1-coordinate geometry to four Mg and six equivalent Al atoms. All Fe–Al bond lengths are 2.70 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Fe, and three Al atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Al–Al bond lengths.},

  doi          = {10.17188/1744383},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)