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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194982

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-1194982
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'S', 'O', 'F']
  • Chemical System: F-Fe-Na-O-S
  • Density: 2.7445048990465115
  • Atomic Density: 0.07450483553780798
  • Unit Cell Volume: 859.004647658376
  • Molar Volume: 8.082885783895227
  • Full Formula: Na12 Fe4 S8 O32 F8
  • Reduced Formula: Na3FeS2(O4F)2
  • Formula Anonymous: AB2C2D3E8
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -400.06335202
  • Final energy per atom: -6.2509898753125
  • 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.