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  1. Third-Parties
  2. MatprojStructure
  3. mp-706278

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-706278
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'H', 'O']
  • Chemical System: Ca-H-O-P
  • Density: 2.18036674347078
  • Atomic Density: 0.09376389674268157
  • Unit Cell Volume: 383.9430873782436
  • Molar Volume: 6.42266476672434
  • Full Formula: Ca2 P4 H12 O18
  • Reduced Formula: CaP2(H2O3)3
  • Formula Anonymous: AB2C6D9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -232.75918585000005
  • Final energy per atom: -6.465532940277779
  • 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.