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  1. Third-Parties
  2. MatprojStructure
  3. mp-560777

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-560777
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['K', 'Hg', 'S', 'Cl', 'O']
  • Chemical System: Cl-Hg-K-O-S
  • Density: 3.9906626740709417
  • Atomic Density: 0.04322131590180561
  • Unit Cell Volume: 1758.3916272393044
  • Molar Volume: 13.933265645316501
  • Full Formula: K12 Hg12 S8 Cl20 O24
  • Reduced Formula: K3Hg3S2Cl5O6
  • Formula Anonymous: A2B3C3D5E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -330.50704187
  • Final energy per atom: -4.348776866710526
  • 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.