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  1. Third-Parties
  2. MatprojStructure
  3. mp-760729

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-760729
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Ca', 'Ga', 'Si', 'H', 'O']
  • Chemical System: Ca-Ga-H-O-Si
  • Density: 3.4001233598747125
  • Atomic Density: 0.0813188977898953
  • Unit Cell Volume: 368.91793685535913
  • Molar Volume: 7.405585815439214
  • Full Formula: Ca4 Ga4 Si2 H4 O16
  • Reduced Formula: Ca2Ga2Si(HO4)2
  • Formula Anonymous: AB2C2D2E8
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -203.39658684
  • Final energy per atom: -6.779886228
  • 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.