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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197551

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-1197551
  • 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: 60
  • Number of elements: 5
  • Element list: ['Te', 'N', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-N-O-Te
  • Density: 2.897211041948009
  • Atomic Density: 0.052455160248051635
  • Unit Cell Volume: 1143.8340806942556
  • Molar Volume: 11.480549733376675
  • Full Formula: Te8 N8 Cl2 O2 F40
  • Reduced Formula: Te4N4ClOF20
  • Formula Anonymous: ABC4D4E20
  • Spacegroup Number: 114
  • Spacegroup Symbol: P-42_1c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -245.61458273
  • Final energy per atom: -4.093576378833333
  • 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.