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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217384

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-1217384
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'O', 'F']
  • Chemical System: F-H-O-Ti
  • Density: 1.990877161477484
  • Atomic Density: 0.09903130395429652
  • Unit Cell Volume: 727.0428351951055
  • Molar Volume: 6.081047627908899
  • Full Formula: Ti4 H32 O12 F24
  • Reduced Formula: TiH8(OF2)3
  • Formula Anonymous: AB3C6D8
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -397.58208499
  • Final energy per atom: -5.5219734026388885
  • 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.