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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198806

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-1198806
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 6
  • Element list: ['Na', 'Mo', 'H', 'C', 'Br', 'O']
  • Chemical System: Br-C-H-Mo-Na-O
  • Density: 1.9188732584129007
  • Atomic Density: 0.06930269257161484
  • Unit Cell Volume: 1529.522101763413
  • Molar Volume: 8.689620181462564
  • Full Formula: Na2 Mo6 H58 C16 Br8 O16
  • Reduced Formula: NaMo3H29C8(BrO2)4
  • Formula Anonymous: AB3C4D8E8F29
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -565.01824474
  • Final energy per atom: -5.330360799433962
  • 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.