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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196313

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-1196313
  • 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: 80
  • Number of elements: 5
  • Element list: ['Fe', 'As', 'H', 'O', 'F']
  • Chemical System: As-F-Fe-H-O
  • Density: 2.815648232678016
  • Atomic Density: 0.07189555093660543
  • Unit Cell Volume: 1112.7253210778056
  • Molar Volume: 8.376235638433425
  • Full Formula: Fe4 As8 H12 O4 F52
  • Reduced Formula: FeAs2H3OF13
  • Formula Anonymous: ABC2D3E13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -410.40458037
  • Final energy per atom: -5.130057254625
  • 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.