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  1. Third-Parties
  2. MatprojStructure
  3. mp-863030

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-863030
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['B', 'P', 'S', 'Br']
  • Chemical System: B-Br-P-S
  • Density: 2.4448472973080677
  • Atomic Density: 0.034413699517317806
  • Unit Cell Volume: 639.2802955964984
  • Molar Volume: 17.499254205347825
  • Full Formula: B2 P8 S6 Br6
  • Reduced Formula: BP4(SBr)3
  • Formula Anonymous: AB3C3D4
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -103.93761039
  • Final energy per atom: -4.724436835909091
  • 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.