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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191626

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-1191626
  • 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: 24
  • Number of elements: 4
  • Element list: ['K', 'Hg', 'I', 'O']
  • Chemical System: Hg-I-K-O
  • Density: 4.3724438614179695
  • Atomic Density: 0.02482535494737576
  • Unit Cell Volume: 966.7535489774334
  • Molar Volume: 24.258024800715248
  • Full Formula: K4 Hg4 I12 O4
  • Reduced Formula: KHgI3O
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -60.07786786
  • Final energy per atom: -2.5032444941666667
  • 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.