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  1. Third-Parties
  2. MatprojStructure
  3. mp-682067

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-682067
  • 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: 22
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'Nb', 'O', 'F']
  • Chemical System: Ca-F-K-Nb-O
  • Density: 4.091143122201939
  • Atomic Density: 0.07132193327227625
  • Unit Cell Volume: 308.4605112429234
  • Molar Volume: 8.443602807302033
  • Full Formula: K2 Ca2 Nb4 O12 F2
  • Reduced Formula: KCaNb2O6F
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -180.02613348
  • Final energy per atom: -8.183006067272727
  • 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.