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  1. Third-Parties
  2. MatprojStructure
  3. mp-559786

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-559786
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Na', 'As', 'Br', 'O']
  • Chemical System: As-Br-Na-O
  • Density: 3.864492120017929
  • Atomic Density: 0.05601349992273252
  • Unit Cell Volume: 856.9362754731147
  • Molar Volume: 10.751230985935901
  • Full Formula: Na4 As16 Br4 O24
  • Reduced Formula: NaAs4BrO6
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -285.39384028
  • Final energy per atom: -5.945705005833333
  • 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.