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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233822

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-1233822
  • 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: 16
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-O-Ti
  • Density: 2.228458338818819
  • Atomic Density: 0.08947402836889362
  • Unit Cell Volume: 178.8228415740196
  • Molar Volume: 6.730602019137038
  • Full Formula: Ca1 Ti1 H6 O2 F6
  • Reduced Formula: CaTiH6(OF3)2
  • Formula Anonymous: ABC2D6E6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -86.47840939
  • Final energy per atom: -5.404900586875
  • 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.