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  1. Third-Parties
  2. MatprojStructure
  3. mp-629511

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-629511
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ce', 'Sb', 'S', 'Br']
  • Chemical System: Br-Ce-S-Sb
  • Density: 4.949501980774168
  • Atomic Density: 0.04177057098316504
  • Unit Cell Volume: 861.8507995619505
  • Molar Volume: 14.417185636335033
  • Full Formula: Ce8 Sb4 S20 Br4
  • Reduced Formula: Ce2SbS5Br
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -213.69802659
  • Final energy per atom: -5.936056294166667
  • 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.