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  1. Third-Parties
  2. MatprojStructure
  3. mp-1101034

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-1101034
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ti
  • Density: 1.2441205021630222
  • Atomic Density: 0.07333757515273528
  • Unit Cell Volume: 313.6182230200471
  • Molar Volume: 8.211535147512157
  • Full Formula: Ti1 H12 N3 F7
  • Reduced Formula: TiH12N3F7
  • Formula Anonymous: AB3C7D12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -113.94006189
  • Final energy per atom: -4.9539157343478255
  • 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.