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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197414

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-1197414
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'Se', 'O']
  • Chemical System: Ca-H-O-Se
  • Density: 3.0208825060550217
  • Atomic Density: 0.08411976394804908
  • Unit Cell Volume: 760.8200141826991
  • Molar Volume: 7.159008153802204
  • Full Formula: Ca4 H16 Se8 O36
  • Reduced Formula: CaH4Se2O9
  • Formula Anonymous: AB2C4D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -365.26337604
  • Final energy per atom: -5.707240250625
  • 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.