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  1. Third-Parties
  2. MatprojStructure
  3. mp-24653

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-24653
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ti
  • Density: 2.107545559226226
  • Atomic Density: 0.11348809012994963
  • Unit Cell Volume: 563.9358273340995
  • Molar Volume: 5.306407705957818
  • Full Formula: Ti4 H32 N8 F20
  • Reduced Formula: TiH8N2F5
  • Formula Anonymous: AB2C5D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -353.40481277
  • Final energy per atom: -5.52195019953125
  • 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.