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  1. Third-Parties
  2. MatprojStructure
  3. mp-698060

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-698060
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['P', 'H', 'O', 'F']
  • Chemical System: F-H-O-P
  • Density: 1.9693399671850735
  • Atomic Density: 0.06896912655519273
  • Unit Cell Volume: 579.9696472593414
  • Molar Volume: 8.731647130808255
  • Full Formula: P8 H8 O8 F16
  • Reduced Formula: PHOF2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -228.18894125
  • Final energy per atom: -5.70472353125
  • 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.