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  1. Third-Parties
  2. MatprojStructure
  3. mp-677061

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-677061
  • 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: 19
  • Number of elements: 5
  • Element list: ['Cs', 'Mo', 'C', 'S', 'N']
  • Chemical System: C-Cs-Mo-N-S
  • Density: 2.1785525198306055
  • Atomic Density: 0.033371648428429435
  • Unit Cell Volume: 569.3455641170493
  • Molar Volume: 18.04567962207619
  • Full Formula: Cs3 Mo1 C6 S3 N6
  • Reduced Formula: Cs3MoC6(SN2)3
  • Formula Anonymous: AB3C3D6E6
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -129.49846763
  • Final energy per atom: -6.815708822631579
  • 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.