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  1. Third-Parties
  2. MatprojStructure
  3. mp-849799

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-849799
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 5
  • Element list: ['Ca', 'P', 'H', 'N', 'O']
  • Chemical System: Ca-H-N-O-P
  • Density: 1.802702510930574
  • Atomic Density: 0.099171388302156
  • Unit Cell Volume: 1411.6974905448246
  • Molar Volume: 6.072457856142646
  • Full Formula: Ca4 P12 H64 N12 O48
  • Reduced Formula: CaP3H16(NO4)3
  • Formula Anonymous: AB3C3D12E16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -854.80503775
  • Final energy per atom: -6.105750269642857
  • 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.