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  1. Third-Parties
  2. MatprojStructure
  3. mp-560303

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-560303
  • 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: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'C', 'O', 'F']
  • Chemical System: Ba-C-Ca-F-O
  • Density: 3.4736300660534742
  • Atomic Density: 0.07242202217436697
  • Unit Cell Volume: 359.00682167367637
  • Molar Volume: 8.315344668919607
  • Full Formula: Ba2 Ca4 C4 O12 F4
  • Reduced Formula: BaCa2C2(O3F)2
  • Formula Anonymous: AB2C2D2E6
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -194.69661385
  • Final energy per atom: -7.488331301923077
  • 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.