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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214069

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-1214069
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si-Zr
  • Density: 2.376211570102821
  • Atomic Density: 0.06602668277093657
  • Unit Cell Volume: 757.2696052815917
  • Molar Volume: 9.120768312550767
  • Full Formula: Ca2 Zr2 Si12 H4 O30
  • Reduced Formula: CaZrSi6H2O15
  • Formula Anonymous: ABC2D6E15
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -392.78648583
  • Final energy per atom: -7.8557297166
  • 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.