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  1. Third-Parties
  2. MatprojStructure
  3. mp-650674

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-650674
  • 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: 192
  • Number of elements: 4
  • Element list: ['Te', 'As', 'Se', 'F']
  • Chemical System: As-F-Se-Te
  • Density: 3.9092495508432847
  • Atomic Density: 0.04467521321253465
  • Unit Cell Volume: 4297.68514112273
  • Molar Volume: 13.479825448959138
  • Full Formula: Te16 As16 Se64 F96
  • Reduced Formula: TeAs(Se2F3)2
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -852.46298303
  • Final energy per atom: -4.439911369947917
  • 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.