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  1. Third-Parties
  2. MatprojStructure
  3. mp-604909

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-604909
  • 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: 160
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-O-Si
  • Density: 2.7121266021870554
  • Atomic Density: 0.08035763065232751
  • Unit Cell Volume: 1991.0990244629081
  • Molar Volume: 7.494174120258948
  • Full Formula: Ca32 Si16 H16 C8 O88
  • Reduced Formula: Ca4Si2H2CO11
  • Formula Anonymous: AB2C2D4E11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1184.7718427
  • Final energy per atom: -7.404824016875
  • 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.