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  1. Third-Parties
  2. MatprojStructure
  3. mp-505179

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-505179
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Na', 'H', 'Br', 'O']
  • Chemical System: Br-H-Na-O
  • Density: 2.1446675416598757
  • Atomic Density: 0.08886566175108707
  • Unit Cell Volume: 292.5764517775838
  • Molar Volume: 6.776679137176778
  • Full Formula: Na2 H12 Br2 O10
  • Reduced Formula: NaH6BrO5
  • Formula Anonymous: ABC5D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -126.52603173
  • Final energy per atom: -4.866385835769231
  • 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.