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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197776

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-1197776
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 6
  • Element list: ['Fe', 'Te', 'S', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-Fe-O-S-Te
  • Density: 2.74489639937475
  • Atomic Density: 0.05426141865296941
  • Unit Cell Volume: 2727.5365015157195
  • Molar Volume: 11.098384283895685
  • Full Formula: Fe4 Te12 S12 Cl12 O36 F72
  • Reduced Formula: FeTe3S3Cl3(OF2)9
  • Formula Anonymous: AB3C3D3E9F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -751.88857091
  • Final energy per atom: -5.080328181824324
  • 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.