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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196337

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-1196337
  • 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: 176
  • Number of elements: 5
  • Element list: ['Cr', 'P', 'H', 'C', 'O']
  • Chemical System: C-Cr-H-O-P
  • Density: 1.2391855309867845
  • Atomic Density: 0.07927170454695337
  • Unit Cell Volume: 2220.212129988369
  • Molar Volume: 7.5968352067325995
  • Full Formula: Cr8 P8 H96 C32 O32
  • Reduced Formula: CrPH12(CO)4
  • Formula Anonymous: ABC4D4E12
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -977.89350638
  • Final energy per atom: -5.556213104431818
  • 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.