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  1. Third-Parties
  2. MatprojStructure
  3. mp-1063927

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-1063927
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ti', 'S', 'N']
  • Chemical System: N-S-Ti
  • Density: 2.3659119426996598
  • Atomic Density: 0.04522995673817884
  • Unit Cell Volume: 88.43696276683765
  • Molar Volume: 13.314495954219385
  • Full Formula: Ti1 S2 N1
  • Reduced Formula: TiS2N
  • Formula Anonymous: ABC2
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -24.45897314
  • Final energy per atom: -6.114743285
  • 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.