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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196271

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-1196271
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Fe', 'As', 'O']
  • Chemical System: As-Fe-O
  • Density: 2.860893071534548
  • Atomic Density: 0.060781347158200126
  • Unit Cell Volume: 1052.9546150634412
  • Molar Volume: 9.907876415318217
  • Full Formula: Fe8 As8 O48
  • Reduced Formula: FeAsO6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -403.07154692
  • Final energy per atom: -6.297992920625
  • 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.