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  1. Third-Parties
  2. MatprojStructure
  3. mp-1212661

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-1212661
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['K', 'Be', 'Cu', 'O', 'F']
  • Chemical System: Be-Cu-F-K-O
  • Density: 2.3635633749729807
  • Atomic Density: 0.06632498454627606
  • Unit Cell Volume: 572.9364320241456
  • Molar Volume: 9.079746947846255
  • Full Formula: K4 Be4 Cu2 O12 F16
  • Reduced Formula: K2Be2Cu(O3F4)2
  • Formula Anonymous: AB2C2D6E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -183.21005929
  • Final energy per atom: -4.821317349736842
  • 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.