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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199687

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-1199687
  • 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: 236
  • Number of elements: 5
  • Element list: ['Si', 'As', 'H', 'C', 'O']
  • Chemical System: As-C-H-O-Si
  • Density: 1.2038164091160064
  • Atomic Density: 0.07822752237154237
  • Unit Cell Volume: 3016.841040664892
  • Molar Volume: 7.6982378802664675
  • Full Formula: Si24 As8 H144 C48 O12
  • Reduced Formula: Si6As2H36(C4O)3
  • Formula Anonymous: A2B3C6D12E36
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1259.34938486
  • Final energy per atom: -5.336226207033898
  • 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.