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  1. Third-Parties
  2. MatprojStructure
  3. mp-729824

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-729824
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 6
  • Element list: ['Mn', 'Mo', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mn-Mo-N-O
  • Density: 1.5670312275441998
  • Atomic Density: 0.08066521371311214
  • Unit Cell Volume: 2033.094470973202
  • Molar Volume: 7.465598221084364
  • Full Formula: Mn6 Mo4 H68 C44 N32 O10
  • Reduced Formula: Mn3Mo2H34C22N16O5
  • Formula Anonymous: A2B3C5D16E22F34
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1077.4423990399998
  • Final energy per atom: -6.569770725853657
  • 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.