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  1. Third-Parties
  2. MatprojStructure
  3. mp-540639

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-540639
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'S', 'N']
  • Chemical System: C-Fe-H-N-S
  • Density: 1.783375564445151
  • Atomic Density: 0.0761797476406973
  • Unit Cell Volume: 301.9175136741037
  • Molar Volume: 7.90517289241164
  • Full Formula: Fe1 H8 C4 S4 N6
  • Reduced Formula: FeH8C4(S2N3)2
  • Formula Anonymous: AB4C4D6E8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -145.68283833
  • Final energy per atom: -6.334036449130435
  • 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.