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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195300

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-1195300
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Ba', 'V', 'Cu', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O-V
  • Density: 4.410416298434024
  • Atomic Density: 0.061611076404939936
  • Unit Cell Volume: 908.9274732345036
  • Molar Volume: 9.774444972230915
  • Full Formula: Ba8 V8 Cu4 Cl4 O32
  • Reduced Formula: Ba2V2CuClO8
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -407.26053076
  • Final energy per atom: -7.272509477857143
  • 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.