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  1. Third-Parties
  2. MatprojStructure
  3. mp-1179487

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-1179487
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 4
  • Element list: ['Ta', 'Hg', 'Br', 'O']
  • Chemical System: Br-Hg-O-Ta
  • Density: 3.884770760360127
  • Atomic Density: 0.03362322858623257
  • Unit Cell Volume: 2438.79018904139
  • Molar Volume: 17.91065585672471
  • Full Formula: Ta12 Hg2 Br32 O36
  • Reduced Formula: Ta6Hg(Br8O9)2
  • Formula Anonymous: AB6C16D18
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -418.22487878999993
  • Final energy per atom: -5.100303399878048
  • 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.