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  1. Third-Parties
  2. MatprojStructure
  3. mp-682592

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-682592
  • 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: 22
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'C', 'O', 'F']
  • Chemical System: C-Ca-F-K-O
  • Density: 2.3845838336737573
  • Atomic Density: 0.058860483435851214
  • Unit Cell Volume: 373.7651938244201
  • Molar Volume: 10.23121185636064
  • Full Formula: K4 Ca4 C4 O6 F4
  • Reduced Formula: K2Ca2C2O3F2
  • Formula Anonymous: A2B2C2D2E3
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -132.0638404
  • Final energy per atom: -6.002901836363637
  • 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.