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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214832

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-1214832
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 5
  • Element list: ['Ca', 'V', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si-V
  • Density: 1.845437273907667
  • Atomic Density: 0.08233257368813413
  • Unit Cell Volume: 1408.9198819338994
  • Molar Volume: 7.314408490145279
  • Full Formula: Ca4 V4 Si16 H48 O44
  • Reduced Formula: CaVSi4H12O11
  • Formula Anonymous: ABC4D11E12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -698.6079752200001
  • Final energy per atom: -6.022482545000001
  • 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.