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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227600

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-1227600
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si-Zr
  • Density: 2.6589877766433405
  • Atomic Density: 0.0809578367094299
  • Unit Cell Volume: 988.1686968382355
  • Molar Volume: 7.438613733732027
  • Full Formula: Ca4 Zr4 Si12 H16 O44
  • Reduced Formula: CaZrSi3H4O11
  • Formula Anonymous: ABC3D4E11
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -601.8232164799999
  • Final energy per atom: -7.522790205999999
  • 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.