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  1. Third-Parties
  2. MatprojStructure
  3. mp-646116

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-646116
  • 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: 52
  • Number of elements: 5
  • Element list: ['Na', 'Mg', 'C', 'Br', 'O']
  • Chemical System: Br-C-Mg-Na-O
  • Density: 2.6026361900706867
  • Atomic Density: 0.06949435340710237
  • Unit Cell Volume: 748.2622321180639
  • Molar Volume: 8.66565478308995
  • Full Formula: Na12 Mg4 C8 Br4 O24
  • Reduced Formula: Na3MgC2BrO6
  • Formula Anonymous: ABC2D3E6
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -335.80195637
  • Final energy per atom: -6.457729930192309
  • 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.