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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199739

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-1199739
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mo-N-O
  • Density: 2.5306804555110536
  • Atomic Density: 0.09118657003888762
  • Unit Cell Volume: 921.1882842416069
  • Molar Volume: 6.604197040673627
  • Full Formula: Mo8 H36 C8 N4 O28
  • Reduced Formula: Mo2H9C2NO7
  • Formula Anonymous: AB2C2D7E9
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -541.89668935
  • Final energy per atom: -6.451151063690476
  • 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.