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  1. Third-Parties
  2. MatprojStructure
  3. mp-645655

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-645655
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Te', 'Mo', 'Se', 'I']
  • Chemical System: I-Mo-Se-Te
  • Density: 4.507447403489668
  • Atomic Density: 0.026680449767495045
  • Unit Cell Volume: 2548.68267186578
  • Molar Volume: 22.571361474336204
  • Full Formula: Te4 Mo12 Se28 I24
  • Reduced Formula: TeMo3Se7I6
  • Formula Anonymous: AB3C6D7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -325.96083621
  • Final energy per atom: -4.793541708970588
  • 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.