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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104333

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-1104333
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 3
  • Element list: ['Ti', 'Mo', 'Se']
  • Chemical System: Mo-Se-Ti
  • Density: 7.027156961250645
  • Atomic Density: 0.05057237890994286
  • Unit Cell Volume: 296.6045956966225
  • Molar Volume: 11.90796416898634
  • Full Formula: Ti1 Mo6 Se8
  • Reduced Formula: Ti(Mo3Se4)2
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -112.33425314
  • Final energy per atom: -7.488950209333334
  • 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.