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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201439

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-1201439
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Ca', 'V', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si-V
  • Density: 2.223920540149607
  • Atomic Density: 0.08046383529932574
  • Unit Cell Volume: 671.1089497426989
  • Molar Volume: 7.484282519715367
  • Full Formula: Ca2 V2 Si8 H12 O30
  • Reduced Formula: CaVSi4(H2O5)3
  • Formula Anonymous: ABC4D6E15
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -381.86273782
  • Final energy per atom: -7.071532181851852
  • 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.