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  1. Third-Parties
  2. MatprojStructure
  3. mp-40778

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-40778
  • 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: 30
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'S', 'N', 'O']
  • Chemical System: Fe-H-N-O-S
  • Density: 2.815909000077328
  • Atomic Density: 0.10604309584081284
  • Unit Cell Volume: 282.90384925233286
  • Molar Volume: 5.678956005811232
  • Full Formula: Fe3 H10 S2 N1 O14
  • Reduced Formula: Fe3H10S2NO14
  • Formula Anonymous: AB2C3D10E14
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -188.98815601
  • Final energy per atom: -6.299605200333334
  • 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.