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  1. Third-Parties
  2. MatprojStructure
  3. mp-24389

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-24389
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'H', 'O']
  • Chemical System: Ca-H-O-P
  • Density: 2.2815899830440407
  • Atomic Density: 0.10379623898761174
  • Unit Cell Volume: 250.49077166565874
  • Molar Volume: 5.801887254044679
  • Full Formula: Ca2 P2 H10 O12
  • Reduced Formula: CaPH5O6
  • Formula Anonymous: ABC5D6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -162.31643963
  • Final energy per atom: -6.2429399857692305
  • 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.