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  1. Third-Parties
  2. MatprojStructure
  3. mp-698122

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-698122
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['K', 'H', 'S', 'O', 'F']
  • Chemical System: F-H-K-O-S
  • Density: 1.8903242686378794
  • Atomic Density: 0.05847162259816515
  • Unit Cell Volume: 615.6832733615586
  • Molar Volume: 10.299253710446845
  • Full Formula: K6 H6 S4 O16 F4
  • Reduced Formula: K3H3S2(O4F)2
  • Formula Anonymous: A2B2C3D3E8
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -183.14570757
  • Final energy per atom: -5.087380765833334
  • 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.