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  1. Third-Parties
  2. MatprojStructure
  3. mp-696156

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-696156
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Ca', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si
  • Density: 2.5870320315231106
  • Atomic Density: 0.09553864860427368
  • Unit Cell Volume: 439.6126658015261
  • Molar Volume: 6.303355603180067
  • Full Formula: Ca6 Si4 H12 O20
  • Reduced Formula: Ca3Si2(H3O5)2
  • Formula Anonymous: A2B3C6D10
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -279.34393436
  • Final energy per atom: -6.651046056190476
  • 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.