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  1. Third-Parties
  2. MatprojStructure
  3. mp-24359

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-24359
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-O
  • Density: 2.2659497239065534
  • Atomic Density: 0.09328475836957656
  • Unit Cell Volume: 1372.1426976622292
  • Molar Volume: 6.455653490725053
  • Full Formula: Ca8 As8 H56 O56
  • Reduced Formula: CaAs(HO)7
  • Formula Anonymous: ABC7D7
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -736.80325484
  • Final energy per atom: -5.7562754284375
  • 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.