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  1. Third-Parties
  2. MatprojStructure
  3. mp-19234

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-19234
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ba', 'W', 'O', 'F']
  • Chemical System: Ba-F-O-W
  • Density: 5.813770602444996
  • Atomic Density: 0.060106777121444306
  • Unit Cell Volume: 332.74118090861
  • Molar Volume: 10.01907114040137
  • Full Formula: Ba4 W2 O6 F8
  • Reduced Formula: Ba2WO3F4
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -145.67484161
  • Final energy per atom: -7.2837420805
  • 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.