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  1. Third-Parties
  2. MatprojStructure
  3. mp-36982

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-36982
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 3
  • Element list: ['Mg', 'Ti', 'S']
  • Chemical System: Mg-S-Ti
  • Density: 3.1392579361604795
  • Atomic Density: 0.0513567409846522
  • Unit Cell Volume: 973.5820272346009
  • Molar Volume: 11.72609601882584
  • Full Formula: Mg2 Ti16 S32
  • Reduced Formula: Mg(TiS2)8
  • Formula Anonymous: AB8C16
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -342.83961003
  • Final energy per atom: -6.8567922006
  • 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.