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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196081

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-1196081
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['Li', 'B', 'H', 'C', 'O', 'F']
  • Chemical System: B-C-F-H-Li-O
  • Density: 1.7319718902717345
  • Atomic Density: 0.09281666994441932
  • Unit Cell Volume: 689.5313098210119
  • Molar Volume: 6.488210322139538
  • Full Formula: Li4 B4 H16 C8 O24 F8
  • Reduced Formula: LiBH4C2(O3F)2
  • Formula Anonymous: ABC2D2E4F6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -417.27514862
  • Final energy per atom: -6.5199241971875
  • 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.