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  1. Third-Parties
  2. MatprojStructure
  3. mp-1200496

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-1200496
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'Br', 'O']
  • Chemical System: B-Ba-Br-O
  • Density: 4.570627318376227
  • Atomic Density: 0.038740148985147424
  • Unit Cell Volume: 1032.5205516203769
  • Molar Volume: 15.54496024862689
  • Full Formula: Ba12 B4 Br12 O12
  • Reduced Formula: Ba3B(BrO)3
  • Formula Anonymous: AB3C3D3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -245.84383898
  • Final energy per atom: -6.1460959745
  • 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.