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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196276

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-1196276
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-O
  • Density: 2.9445832051355287
  • Atomic Density: 0.07237666860976238
  • Unit Cell Volume: 884.2628602467547
  • Molar Volume: 8.320555333197133
  • Full Formula: Ca8 As8 H8 O40
  • Reduced Formula: CaAsHO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -387.613265
  • Final energy per atom: -6.056457265625
  • 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.