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  1. Third-Parties
  2. MatprojStructure
  3. mp-505404

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-505404
  • 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: 53
  • Number of elements: 5
  • Element list: ['Mn', 'Cu', 'H', 'O', 'F']
  • Chemical System: Cu-F-H-Mn-O
  • Density: 2.600790965235196
  • Atomic Density: 0.1114714186054071
  • Unit Cell Volume: 475.45819962704905
  • Molar Volume: 5.402407931415603
  • Full Formula: Mn2 Cu3 H24 O12 F12
  • Reduced Formula: Mn2Cu3H24(OF)12
  • Formula Anonymous: A2B3C12D12E24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -279.86768378000005
  • Final energy per atom: -5.280522335471699
  • 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.