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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214599

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-1214599
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ba', 'Mo', 'O', 'F']
  • Chemical System: Ba-F-Mo-O
  • Density: 4.976284273359289
  • Atomic Density: 0.06059188029806789
  • Unit Cell Volume: 330.0772298468801
  • Molar Volume: 9.938857699043925
  • Full Formula: Ba4 Mo2 O6 F8
  • Reduced Formula: Ba2MoO3F4
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -139.70853772
  • Final energy per atom: -6.985426886000001
  • 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.