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  1. Third-Parties
  2. MatprojStructure
  3. mp-19590

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-19590
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 5
  • Element list: ['Fe', 'Sb', 'C', 'O', 'F']
  • Chemical System: C-F-Fe-O-Sb
  • Density: 2.935087753523132
  • Atomic Density: 0.06106285400878977
  • Unit Cell Volume: 1277.372328335197
  • Molar Volume: 9.86219995405576
  • Full Formula: Fe2 Sb8 C12 O12 F44
  • Reduced Formula: FeSb4C6(O3F11)2
  • Formula Anonymous: AB4C6D6E22
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -462.90823937
  • Final energy per atom: -5.934721017564103
  • 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.