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  1. Third-Parties
  2. MatprojStructure
  3. mp-638813

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-638813
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Ce', 'Er', 'S']
  • Chemical System: Ce-Er-S
  • Density: 5.8373725662432525
  • Atomic Density: 0.04355313734250264
  • Unit Cell Volume: 1377.6275065596064
  • Molar Volume: 13.827111265582957
  • Full Formula: Ce12 Er12 S36
  • Reduced Formula: CeErS3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -416.57012483
  • Final energy per atom: -6.9428354138333335
  • 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.