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  1. Third-Parties
  2. MatprojStructure
  3. mp-28944

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-28944
  • 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: 6
  • Number of elements: 3
  • Element list: ['Bi', 'Te', 'Cl']
  • Chemical System: Bi-Cl-Te
  • Density: 5.448655034760901
  • Atomic Density: 0.026459372397762266
  • Unit Cell Volume: 226.76274817869205
  • Molar Volume: 22.759953144275283
  • Full Formula: Bi2 Te2 Cl2
  • Reduced Formula: BiTeCl
  • Formula Anonymous: ABC
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -23.41763474
  • Final energy per atom: -3.9029391233333333
  • 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.