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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197987

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-1197987
  • 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: 80
  • Number of elements: 4
  • Element list: ['Na', 'B', 'Br', 'O']
  • Chemical System: B-Br-Na-O
  • Density: 2.545081663403104
  • Atomic Density: 0.08202019839541132
  • Unit Cell Volume: 975.3695012334383
  • Molar Volume: 7.3422655367984495
  • Full Formula: Na12 B24 Br4 O40
  • Reduced Formula: Na3B6BrO10
  • Formula Anonymous: AB3C6D10
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -596.01238949
  • Final energy per atom: -7.450154868625001
  • 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.