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  1. Third-Parties
  2. MatprojStructure
  3. mp-558945

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-558945
  • 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: 36
  • Number of elements: 4
  • Element list: ['Hg', 'As', 'Br', 'O']
  • Chemical System: As-Br-Hg-O
  • Density: 8.274066648920954
  • Atomic Density: 0.05464928862581186
  • Unit Cell Volume: 658.745994783115
  • Molar Volume: 11.019614182417065
  • Full Formula: Hg12 As4 Br4 O16
  • Reduced Formula: Hg3AsBrO4
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -145.77260804000002
  • Final energy per atom: -4.049239112222223
  • 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.