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  1. Third-Parties
  2. MatprojStructure
  3. mp-697156

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-697156
  • 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: 64
  • Number of elements: 5
  • Element list: ['Ba', 'Cu', 'P', 'H', 'O']
  • Chemical System: Ba-Cu-H-O-P
  • Density: 4.10309450921324
  • Atomic Density: 0.08369387158263715
  • Unit Cell Volume: 764.6915931808468
  • Molar Volume: 7.1954381439433055
  • Full Formula: Ba4 Cu8 P8 H8 O36
  • Reduced Formula: BaCu2P2H2O9
  • Formula Anonymous: AB2C2D2E9
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -427.90023654
  • Final energy per atom: -6.6859411959375
  • 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.