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  1. Third-Parties
  2. MatprojStructure
  3. mp-638731

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-638731
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['La', 'C', 'O', 'F']
  • Chemical System: C-F-La-O
  • Density: 4.737753254833703
  • Atomic Density: 0.07855826873562057
  • Unit Cell Volume: 229.12928568445253
  • Molar Volume: 7.665826725722367
  • Full Formula: La3 C3 O9 F3
  • Reduced Formula: LaCO3F
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -149.15353857999995
  • Final energy per atom: -8.286307698888885
  • 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.