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  1. Third-Parties
  2. MatprojStructure
  3. mp-704853

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-704853
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 5
  • Element list: ['Cr', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Cr-Fe-O-P
  • Density: 1.8561302265137558
  • Atomic Density: 0.05711772243588443
  • Unit Cell Volume: 3011.324553304323
  • Molar Volume: 10.543383915141138
  • Full Formula: Cr4 Fe16 P8 C72 O72
  • Reduced Formula: CrFe4P2(CO)18
  • Formula Anonymous: AB2C4D18E18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1320.471004
  • Final energy per atom: -7.677157
  • 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.