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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202233

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-1202233
  • 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: 102
  • Number of elements: 4
  • Element list: ['Fe', 'P', 'O', 'F']
  • Chemical System: F-Fe-O-P
  • Density: 2.9155512335406493
  • Atomic Density: 0.07359043700928745
  • Unit Cell Volume: 1386.0496573369599
  • Molar Volume: 8.183319741993078
  • Full Formula: Fe12 P18 O54 F18
  • Reduced Formula: Fe2P3(O3F)3
  • Formula Anonymous: A2B3C3D9
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -759.42503284
  • Final energy per atom: -7.445343459215686
  • 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.