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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195162

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-1195162
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 110
  • Number of elements: 5
  • Element list: ['Ba', 'V', 'H', 'C', 'O']
  • Chemical System: Ba-C-H-O-V
  • Density: 2.4739573855523016
  • Atomic Density: 0.07489776228724489
  • Unit Cell Volume: 1468.6687110641894
  • Molar Volume: 8.040481552578472
  • Full Formula: Ba6 V4 H24 C20 O56
  • Reduced Formula: Ba3V2H12(C5O14)2
  • Formula Anonymous: A2B3C10D12E28
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -785.91820555
  • Final energy per atom: -7.1447109595454545
  • 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.