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  1. Third-Parties
  2. MatprojStructure
  3. mp-707845

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-707845
  • 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: 64
  • Number of elements: 6
  • Element list: ['K', 'Zr', 'H', 'S', 'O', 'F']
  • Chemical System: F-H-K-O-S-Zr
  • Density: 2.756031916518309
  • Atomic Density: 0.06374642293619548
  • Unit Cell Volume: 1003.9779026355459
  • Molar Volume: 9.4470253900013
  • Full Formula: K12 Zr4 H4 S4 O20 F20
  • Reduced Formula: K3ZrHS(OF)5
  • Formula Anonymous: ABCD3E5F5
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -389.19921013
  • Final energy per atom: -6.08123765828125
  • 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.