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  1. Third-Parties
  2. MatprojStructure
  3. mp-697128

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-697128
  • 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: 36
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'P', 'H', 'O']
  • Chemical System: Ca-H-K-O-P
  • Density: 2.296108223124561
  • Atomic Density: 0.0918048253141707
  • Unit Cell Volume: 392.13625075590835
  • Molar Volume: 6.559721386529823
  • Full Formula: K1 Ca2 P4 H11 O18
  • Reduced Formula: KCa2P4H11O18
  • Formula Anonymous: AB2C4D11E18
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -232.6732187
  • Final energy per atom: -6.463144963888889
  • 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.