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  1. Third-Parties
  2. MatprojStructure
  3. mp-556379

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-556379
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Ba', 'V', 'O', 'F']
  • Chemical System: Ba-F-O-V
  • Density: 4.375980947043825
  • Atomic Density: 0.06582045847252017
  • Unit Cell Volume: 425.39965004482474
  • Molar Volume: 9.149344899373839
  • Full Formula: Ba4 V4 O4 F16
  • Reduced Formula: BaVOF4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -191.01769461
  • Final energy per atom: -6.822060521785715
  • 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.