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  1. Third-Parties
  2. MatprojStructure
  3. mp-724971

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-724971
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['K', 'Hg', 'Br', 'O']
  • Chemical System: Br-Hg-K-O
  • Density: 4.661977310699034
  • Atomic Density: 0.03400294783544437
  • Unit Cell Volume: 352.91057875550734
  • Molar Volume: 17.71064317465609
  • Full Formula: K2 Hg2 Br6 O2
  • Reduced Formula: KHgBr3O
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -30.609974460000004
  • Final energy per atom: -2.550831205
  • 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.