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  1. Third-Parties
  2. MatprojStructure
  3. mp-559493

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-559493
  • 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: 80
  • Number of elements: 4
  • Element list: ['Ti', 'P', 'Cl', 'O']
  • Chemical System: Cl-O-P-Ti
  • Density: 1.8848254605377772
  • Atomic Density: 0.033091296997830276
  • Unit Cell Volume: 2417.554077896839
  • Molar Volume: 18.19856369000846
  • Full Formula: Ti8 P8 Cl56 O8
  • Reduced Formula: TiPCl7O
  • Formula Anonymous: ABCD7
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -396.62913646999993
  • Final energy per atom: -4.9578642058749995
  • 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.