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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181991

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-1181991
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 4
  • Element list: ['Nb', 'Hg', 'Br', 'O']
  • Chemical System: Br-Hg-Nb-O
  • Density: 3.242107020879238
  • Atomic Density: 0.034437848851526086
  • Unit Cell Volume: 2381.1011063301717
  • Molar Volume: 17.486982958673195
  • Full Formula: Nb12 Hg2 Br32 O36
  • Reduced Formula: Nb6Hg(Br8O9)2
  • Formula Anonymous: AB6C16D18
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -398.52038761
  • Final energy per atom: -4.860004726951219
  • 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.