Materials Data on NdY3 by Materials Project

doi:10.17188/1707066

Title: Materials Data on NdY3 by Materials Project

Abstract

NdY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with six equivalent NdY12 cuboctahedra, corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eighteen equivalent YNd4Y8 cuboctahedra, faces with eight equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Nd–Y bond lengths. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with four equivalent NdY12 cuboctahedra, corners with fourteen equivalent YNd4Y8 cuboctahedra, edges with six equivalent NdY12 cuboctahedra, edges with twelve equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with sixteen equivalent YNd4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.59–3.68 Å.

Publication Date:: 2020-05-02

Other Number(s):: mp-1186340

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; NdY3; Nd-Y

OSTI Identifier:: 1707066

DOI:: https://doi.org/10.17188/1707066

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                    The Materials Project. Materials Data on NdY3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707066.

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                    The Materials Project. Materials Data on NdY3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707066

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                    The Materials Project. 2020.  
"Materials Data on NdY3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707066.  https://www.osti.gov/servlets/purl/1707066. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707066,

  title        = {Materials Data on NdY3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with six equivalent NdY12 cuboctahedra, corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eighteen equivalent YNd4Y8 cuboctahedra, faces with eight equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Nd–Y bond lengths. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with four equivalent NdY12 cuboctahedra, corners with fourteen equivalent YNd4Y8 cuboctahedra, edges with six equivalent NdY12 cuboctahedra, edges with twelve equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with sixteen equivalent YNd4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.59–3.68 Å.},

  doi          = {10.17188/1707066},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707066

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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)