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  1. Third-Parties
  2. MatprojStructure
  3. mp-23927

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-23927
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ti
  • Density: 2.1142355819495515
  • Atomic Density: 0.11878125054930881
  • Unit Cell Volume: 841.8837109185655
  • Molar Volume: 5.0699422107027505
  • Full Formula: Ti4 H48 N16 F32
  • Reduced Formula: TiH12(NF2)4
  • Formula Anonymous: AB4C8D12
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -545.91851096
  • Final energy per atom: -5.459185109600001
  • 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.