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  1. Third-Parties
  2. MatprojStructure
  3. mp-556845

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-556845
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['C', 'I', 'F']
  • Chemical System: C-F-I
  • Density: 2.780630265280026
  • Atomic Density: 0.042737263076640206
  • Unit Cell Volume: 467.9756858583632
  • Molar Volume: 14.091077262483022
  • Full Formula: C4 I4 F12
  • Reduced Formula: CIF3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -96.93717635
  • Final energy per atom: -4.8468588175
  • 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.