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  1. Third-Parties
  2. MatprojStructure
  3. mp-705854

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-705854
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 5
  • Element list: ['Ca', 'P', 'H', 'N', 'O']
  • Chemical System: Ca-H-N-O-P
  • Density: 1.9491734754858927
  • Atomic Density: 0.09079092672248934
  • Unit Cell Volume: 1189.5461793237528
  • Molar Volume: 6.632976418896149
  • Full Formula: Ca4 P12 H40 N4 O48
  • Reduced Formula: CaP3H10NO12
  • Formula Anonymous: ABC3D10E12
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -683.89550215
  • Final energy per atom: -6.332365760648148
  • 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.