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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197243

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-1197243
  • 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: 32
  • Number of elements: 3
  • Element list: ['U', 'Ti', 'S']
  • Chemical System: S-Ti-U
  • Density: 7.4331381091907645
  • Atomic Density: 0.05233574368792534
  • Unit Cell Volume: 611.4368067608618
  • Molar Volume: 11.506745362996341
  • Full Formula: U8 Ti4 S20
  • Reduced Formula: U2TiS5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -258.96225802
  • Final energy per atom: -8.092570563125
  • 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.