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  1. Third-Parties
  2. MatprojStructure
  3. mp-676711

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-676711
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['C', 'I', 'F']
  • Chemical System: C-F-I
  • Density: 3.020481855094879
  • Atomic Density: 0.05443542393129083
  • Unit Cell Volume: 514.3709367514433
  • Molar Volume: 11.062907799893745
  • Full Formula: C4 I4 F20
  • Reduced Formula: CIF5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -123.85135584
  • Final energy per atom: -4.4232627085714284
  • 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.