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  1. Third-Parties
  2. MatprojStructure
  3. mp-603940

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-603940
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Fe-H-N
  • Density: 1.3925592663566078
  • Atomic Density: 0.06787892789880849
  • Unit Cell Volume: 648.2129485838911
  • Molar Volume: 8.871885497333716
  • Full Formula: Fe2 H24 C8 N2 Cl8
  • Reduced Formula: FeH12C4NCl4
  • Formula Anonymous: ABC4D4E12
  • Spacegroup Number: 28
  • Spacegroup Symbol: Pma2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -223.48316399
  • Final energy per atom: -5.079162817954546
  • 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.