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  1. Third-Parties
  2. MatprojStructure
  3. mp-582657

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-582657
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ti', 'Te', 'I', 'O']
  • Chemical System: I-O-Te-Ti
  • Density: 5.036312424713499
  • Atomic Density: 0.029296119912574248
  • Unit Cell Volume: 1228.8316714783914
  • Molar Volume: 20.556103599969305
  • Full Formula: Ti8 Te18 I8 O2
  • Reduced Formula: Ti4Te9I4O
  • Formula Anonymous: AB4C4D9
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -181.95517908
  • Final energy per atom: -5.0543105299999995
  • 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.