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  1. Third-Parties
  2. MatprojStructure
  3. mp-644828

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-644828
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['Au', 'Xe', 'F']
  • Chemical System: Au-F-Xe
  • Density: 3.8958625903807906
  • Atomic Density: 0.0599633755209163
  • Unit Cell Volume: 1334.147707746949
  • Molar Volume: 10.043031613354335
  • Full Formula: Au4 Xe8 F68
  • Reduced Formula: AuXe2F17
  • Formula Anonymous: AB2C17
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -217.00655646
  • Final energy per atom: -2.71258195575
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.