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  1. Third-Parties
  2. MatprojStructure
  3. mp-770940

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-770940
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'As', 'C', 'O']
  • Chemical System: As-C-Na-Ni-O
  • Density: 3.3200122306634468
  • Atomic Density: 0.07958477292197902
  • Unit Cell Volume: 653.3913221185946
  • Molar Volume: 7.566950986847459
  • Full Formula: Na12 Ni4 As4 C4 O28
  • Reduced Formula: Na3NiAsCO7
  • Formula Anonymous: ABCD3E7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -333.25818844
  • Final energy per atom: -6.408811316153846
  • 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.