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  1. Third-Parties
  2. MatprojStructure
  3. mp-6902

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-6902
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 256
  • Number of elements: 6
  • Element list: ['C', 'N', 'O', 'F', 'S', 'K']
  • Chemical System: C-F-K-N-O-S
  • Density: 2.0877641284768518
  • Atomic Density: 0.06301283256868898
  • Unit Cell Volume: 4062.664532989209
  • Molar Volume: 9.557006905594017
  • Full Formula: K16 C32 S32 N16 O64 F96
  • Reduced Formula: KC2S2N(O2F3)2
  • Formula Anonymous: ABC2D2E4F6
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1507.41785325
  • Final energy per atom: -5.8883509892578125
  • 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.