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  1. Third-Parties
  2. MatprojStructure
  3. mp-706367

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-706367
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'P', 'H', 'O']
  • Chemical System: Ca-H-K-O-P
  • Density: 2.2414699074467705
  • Atomic Density: 0.07666898801597669
  • Unit Cell Volume: 2086.8933338034717
  • Molar Volume: 7.854728379543858
  • Full Formula: K8 Ca8 P24 H32 O88
  • Reduced Formula: KCaP3H4O11
  • Formula Anonymous: ABC3D4E11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1080.4523213
  • Final energy per atom: -6.752827008125
  • 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.