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  1. Third-Parties
  2. MatprojStructure
  3. mp-650814

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-650814
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 4
  • Element list: ['Ga', 'Re', 'C', 'O']
  • Chemical System: C-Ga-O-Re
  • Density: 3.1766436491412353
  • Atomic Density: 0.057867754858035914
  • Unit Cell Volume: 2903.171211880365
  • Molar Volume: 10.406729576382943
  • Full Formula: Ga8 Re16 C72 O72
  • Reduced Formula: GaRe2(CO)9
  • Formula Anonymous: AB2C9D9
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -1408.24469128
  • Final energy per atom: -8.382408876666668
  • 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.