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  1. Third-Parties
  2. MatprojStructure
  3. mp-643081

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-643081
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Fe', 'C', 'O']
  • Chemical System: C-Fe-O
  • Density: 2.079871978287427
  • Atomic Density: 0.06886167921600622
  • Unit Cell Volume: 580.8745946279856
  • Molar Volume: 8.745271431894174
  • Full Formula: Fe4 C18 O18
  • Reduced Formula: Fe2(CO)9
  • Formula Anonymous: A2B9C9
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -314.59577228
  • Final energy per atom: -7.864894307
  • 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.