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  1. Third-Parties
  2. MatprojStructure
  3. mp-559978

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-559978
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 102
  • Number of elements: 6
  • Element list: ['Cu', 'As', 'S', 'N', 'O', 'F']
  • Chemical System: As-Cu-F-N-O-S
  • Density: 2.5821983133205064
  • Atomic Density: 0.06732811648930191
  • Unit Cell Volume: 1514.9688617266945
  • Molar Volume: 8.944466404250129
  • Full Formula: Cu2 As4 S16 N16 O8 F56
  • Reduced Formula: CuAs2S8N8(OF7)4
  • Formula Anonymous: AB2C4D8E8F28
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -522.76072658
  • Final energy per atom: -5.125105162549019
  • 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.