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  1. Third-Parties
  2. MatprojStructure
  3. mp-505405

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-505405
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['Ti', 'Mn', 'H', 'O', 'F']
  • Chemical System: F-H-Mn-O-Ti
  • Density: 1.8905792710280807
  • Atomic Density: 0.09111431525584487
  • Unit Cell Volume: 1141.423273697143
  • Molar Volume: 6.609434250907887
  • Full Formula: Ti4 Mn4 H48 O24 F24
  • Reduced Formula: TiMnH12(OF)6
  • Formula Anonymous: ABC6D6E12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -599.12736994
  • Final energy per atom: -5.760840095576923
  • 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.