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  1. Third-Parties
  2. MatprojStructure
  3. mp-653954

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-653954
  • 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: 54
  • Number of elements: 3
  • Element list: ['Cs', 'Re', 'S']
  • Chemical System: Cs-Re-S
  • Density: 4.784485774157246
  • Atomic Density: 0.0324733144442646
  • Unit Cell Volume: 1662.903861959721
  • Molar Volume: 18.544890976053797
  • Full Formula: Cs12 Re12 S30
  • Reduced Formula: Cs2Re2S5
  • Formula Anonymous: A2B2C5
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -341.83026409
  • Final energy per atom: -6.330190075740741
  • 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.