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  1. Third-Parties
  2. MatprojStructure
  3. mp-561226

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-561226
  • 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: 44
  • Number of elements: 4
  • Element list: ['B', 'Te', 'O', 'F']
  • Chemical System: B-F-O-Te
  • Density: 3.338770654522016
  • Atomic Density: 0.0608798529838058
  • Unit Cell Volume: 722.7349910273948
  • Molar Volume: 9.891845109418883
  • Full Formula: B2 Te6 O6 F30
  • Reduced Formula: BTe3(OF5)3
  • Formula Anonymous: AB3C3D15
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -222.43297229
  • Final energy per atom: -5.055294824772727
  • 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.