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  1. Third-Parties
  2. MatprojStructure
  3. mp-13994

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-13994
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ti', 'Ni', 'S']
  • Chemical System: Ni-S-Ti
  • Density: 3.8703081964238826
  • Atomic Density: 0.05905361537345012
  • Unit Cell Volume: 338.6752847140971
  • Molar Volume: 10.197751182406844
  • Full Formula: Ti6 Ni2 S12
  • Reduced Formula: Ti3NiS6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -138.45796466
  • Final energy per atom: -6.922898233
  • 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.