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  1. Third-Parties
  2. MatprojStructure
  3. mp-1221829

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-1221829
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 95
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Fe', 'P', 'O', 'F']
  • Chemical System: Ca-F-Fe-Na-O-P
  • Density: 3.0606991374350003
  • Atomic Density: 0.08203228541987627
  • Unit Cell Volume: 1158.080620498983
  • Molar Volume: 7.34118369270844
  • Full Formula: Na22 Ca1 Fe6 P12 O48 F6
  • Reduced Formula: Na22CaFe6P12(O8F)6
  • Formula Anonymous: AB6C6D12E22F48
  • Spacegroup Number: 143
  • Spacegroup Symbol: P3
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -641.69072313
  • Final energy per atom: -6.754639190842106
  • 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.