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  1. Third-Parties
  2. MatprojStructure
  3. mp-1103461

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-1103461
  • 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: 12
  • Number of elements: 4
  • Element list: ['As', 'Br', 'N', 'O']
  • Chemical System: As-Br-N-O
  • Density: 3.43718817626826
  • Atomic Density: 0.050734082923686766
  • Unit Cell Volume: 236.52738570341697
  • Molar Volume: 11.870010085839906
  • Full Formula: As4 Br1 N1 O6
  • Reduced Formula: As4BrNO6
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -68.59927657
  • Final energy per atom: -5.716606380833333
  • 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.