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  1. Third-Parties
  2. MatprojStructure
  3. mp-685942

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-685942
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 3
  • Element list: ['Ti', 'Mo', 'Se']
  • Chemical System: Mo-Se-Ti
  • Density: 6.561616846534086
  • Atomic Density: 0.046950491556509384
  • Unit Cell Volume: 1576.1283332025173
  • Molar Volume: 12.826576592391543
  • Full Formula: Ti4 Mo30 Se40
  • Reduced Formula: Ti2(Mo3Se4)5
  • Formula Anonymous: A2B15C20
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -559.9878338
  • Final energy per atom: -7.5674031594594595
  • 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.