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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147660

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-1147660
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Cu', 'As', 'F']
  • Chemical System: As-Cu-F
  • Density: 3.6017779133654173
  • Atomic Density: 0.07031776738168534
  • Unit Cell Volume: 227.53850976456474
  • Molar Volume: 8.56418083826777
  • Full Formula: Cu3 As1 F12
  • Reduced Formula: Cu3AsF12
  • Formula Anonymous: AB3C12
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -71.61763289
  • Final energy per atom: -4.476102055625
  • 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.