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  1. Third-Parties
  2. MatprojStructure
  3. mp-705041

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-705041
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-Fe-N-O-P
  • Density: 1.8638570072061704
  • Atomic Density: 0.05130955910009252
  • Unit Cell Volume: 2182.829125105424
  • Molar Volume: 11.736878791439745
  • Full Formula: Fe8 P12 C32 N12 Cl16 O32
  • Reduced Formula: Fe2P3C8N3(ClO2)4
  • Formula Anonymous: A2B3C3D4E8F8
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -793.8656536
  • Final energy per atom: -7.088086192857142
  • 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.