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  1. Third-Parties
  2. MatprojStructure
  3. mp-557853

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-557853
  • 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: 5
  • Element list: ['Ti', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-Ti
  • Density: 1.7980300629064052
  • Atomic Density: 0.09348778824676593
  • Unit Cell Volume: 770.1540634371648
  • Molar Volume: 6.441633579034135
  • Full Formula: Ti3 H24 C12 N3 O30
  • Reduced Formula: TiH8C4NO10
  • Formula Anonymous: ABC4D8E10
  • Spacegroup Number: 180
  • Spacegroup Symbol: P6_222
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -495.09285292
  • Final energy per atom: -6.876289623888889
  • 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.