Materials Data on UAl2Pd5 by Materials Project

doi:10.17188/1275220

Title: Materials Data on UAl2Pd5 by Materials Project

Abstract

UPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to twelve Pd atoms to form a mixture of corner and face-sharing UPd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.00 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent U and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.67 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-569698

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; UAl2Pd5; Al-Pd-U

OSTI Identifier:: 1275220

DOI:: 10.17188/1275220

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                    The Materials Project. Materials Data on UAl2Pd5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275220.

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                    The Materials Project. Materials Data on UAl2Pd5 by Materials Project.  United States.  doi:10.17188/1275220.

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                    The Materials Project. 2020.  
"Materials Data on UAl2Pd5 by Materials Project".  United States.  doi:10.17188/1275220.  https://www.osti.gov/servlets/purl/1275220. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275220,

  title        = {Materials Data on UAl2Pd5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to twelve Pd atoms to form a mixture of corner and face-sharing UPd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.00 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent U and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.67 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.},

  doi          = {10.17188/1275220},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)