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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246436

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-1246436
  • 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: 14
  • Number of elements: 4
  • Element list: ['Mg', 'Sc', 'Ti', 'S']
  • Chemical System: Mg-S-Sc-Ti
  • Density: 2.7954410486368215
  • Atomic Density: 0.048022649301867094
  • Unit Cell Volume: 291.5291056100832
  • Molar Volume: 12.540209354434477
  • Full Formula: Mg2 Sc2 Ti2 S8
  • Reduced Formula: MgScTiS4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -90.34347713
  • Final energy per atom: -6.453105509285714
  • 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.