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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195143

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-1195143
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Ba', 'Ti', 'Cu', 'P', 'O']
  • Chemical System: Ba-Cu-O-P-Ti
  • Density: 4.05585473816672
  • Atomic Density: 0.07895395580702626
  • Unit Cell Volume: 683.9429316497203
  • Molar Volume: 7.627408530003102
  • Full Formula: Ba2 Ti2 Cu8 P8 O34
  • Reduced Formula: BaTiCu4P4O17
  • Formula Anonymous: ABC4D4E17
  • Spacegroup Number: 90
  • Spacegroup Symbol: P42_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -393.73032772
  • Final energy per atom: -7.291302365185185
  • 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.