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  1. Third-Parties
  2. MatprojStructure
  3. mp-24018

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-24018
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Zn', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-O-Zn
  • Density: 4.1354810213373785
  • Atomic Density: 0.08574155702289878
  • Unit Cell Volume: 419.8664130905107
  • Molar Volume: 7.023596222298227
  • Full Formula: Ca4 Zn4 As4 H4 O20
  • Reduced Formula: CaZnAsHO5
  • Formula Anonymous: ABCDE5
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -222.06258529
  • Final energy per atom: -6.168405146944444
  • 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.