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  1. Third-Parties
  2. MatprojStructure
  3. mp-21770

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-21770
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Cu', 'As', 'O']
  • Chemical System: As-Cu-O
  • Density: 4.763868153730591
  • Atomic Density: 0.07852429755648717
  • Unit Cell Volume: 764.0947052960066
  • Molar Volume: 7.669143115438783
  • Full Formula: Cu16 As8 O36
  • Reduced Formula: Cu4As2O9
  • Formula Anonymous: A2B4C9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -355.95512832000003
  • Final energy per atom: -5.932585472
  • 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.