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  1. Third-Parties
  2. MatprojStructure
  3. mp-680421

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-680421
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ce', 'S', 'Br', 'N']
  • Chemical System: Br-Ce-N-S
  • Density: 5.879072053345303
  • Atomic Density: 0.04543711012596875
  • Unit Cell Volume: 1232.4727484812952
  • Molar Volume: 13.253793525390064
  • Full Formula: Ce24 S16 Br4 N12
  • Reduced Formula: Ce6S4BrN3
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -432.47746142
  • Final energy per atom: -7.722811811071429
  • 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.