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  1. Third-Parties
  2. MatprojStructure
  3. mp-1225931

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-1225931
  • 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: 31
  • Number of elements: 4
  • Element list: ['Fe', 'As', 'H', 'O']
  • Chemical System: As-Fe-H-O
  • Density: 3.5813062457687073
  • Atomic Density: 0.08044659982891834
  • Unit Cell Volume: 385.3487911972179
  • Molar Volume: 7.485886007372565
  • Full Formula: Fe4 As4 H4 O19
  • Reduced Formula: Fe4As4H4O19
  • Formula Anonymous: A4B4C4D19
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -205.8181243
  • Final energy per atom: -6.639294332258064
  • 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.