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  1. Third-Parties
  2. MatprojStructure
  3. mp-555340

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-555340
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['As', 'I', 'F']
  • Chemical System: As-F-I
  • Density: 3.200930983043802
  • Atomic Density: 0.06278875281436745
  • Unit Cell Volume: 891.8794766566213
  • Molar Volume: 9.591113838180906
  • Full Formula: As4 I4 F48
  • Reduced Formula: AsIF12
  • Formula Anonymous: ABC12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -229.81946484
  • Final energy per atom: -4.103919015
  • 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.