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  1. Third-Parties
  2. MatprojStructure
  3. mp-652068

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-652068
  • 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: 160
  • Number of elements: 5
  • Element list: ['K', 'S', 'N', 'O', 'F']
  • Chemical System: F-K-N-O-S
  • Density: 2.2930994836325214
  • Atomic Density: 0.0629904906401762
  • Unit Cell Volume: 2540.065942873444
  • Molar Volume: 9.56039665479125
  • Full Formula: K16 S32 N16 O64 F32
  • Reduced Formula: KS2N(O2F)2
  • Formula Anonymous: ABC2D2E4
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -944.37389105
  • Final energy per atom: -5.9023368190625
  • 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.