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  1. Third-Parties
  2. MatprojStructure
  3. mp-642804

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-642804
  • 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: 18
  • Number of elements: 6
  • Element list: ['K', 'Cu', 'P', 'H', 'O', 'F']
  • Chemical System: Cu-F-H-K-O-P
  • Density: 3.171615623769205
  • Atomic Density: 0.0865656107619072
  • Unit Cell Volume: 207.93476579871617
  • Molar Volume: 6.9567357140972375
  • Full Formula: K1 Cu2 P2 H3 O8 F2
  • Reduced Formula: KCu2P2H3(O4F)2
  • Formula Anonymous: AB2C2D2E3F8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -109.87170033
  • Final energy per atom: -6.103983351666667
  • 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.