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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197719

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-1197719
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 5
  • Element list: ['Cu', 'As', 'P', 'S', 'Br']
  • Chemical System: As-Br-Cu-P-S
  • Density: 2.8429746364371438
  • Atomic Density: 0.0331117211879737
  • Unit Cell Volume: 3624.094299380137
  • Molar Volume: 18.187338331983973
  • Full Formula: Cu4 As48 P16 S48 Br4
  • Reduced Formula: CuAs12P4S12Br
  • Formula Anonymous: ABC4D12E12
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -580.56608764
  • Final energy per atom: -4.838050730333333
  • 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.