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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217030

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-1217030
  • 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: 9
  • Number of elements: 4
  • Element list: ['Ti', 'Bi', 'O', 'F']
  • Chemical System: Bi-F-O-Ti
  • Density: 8.042325109413184
  • Atomic Density: 0.07676489574673157
  • Unit Cell Volume: 117.24108933455035
  • Molar Volume: 7.844914920315522
  • Full Formula: Ti1 Bi2 O4 F2
  • Reduced Formula: TiBi2(O2F)2
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -62.1973385
  • Final energy per atom: -6.910815388888889
  • 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.