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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194812

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-1194812
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 222
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'N', 'O']
  • Chemical System: C-Fe-H-N-O
  • Density: 1.6601667751498195
  • Atomic Density: 0.08645219089620974
  • Unit Cell Volume: 2567.8932794950483
  • Molar Volume: 6.965862516115857
  • Full Formula: Fe12 H84 C48 N6 O72
  • Reduced Formula: Fe2H14C8NO12
  • Formula Anonymous: AB2C8D12E14
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -1456.2614094
  • Final energy per atom: -6.5597360783783785
  • 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.