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  1. Third-Parties
  2. MatprojStructure
  3. mp-1179444

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-1179444
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 6
  • Element list: ['Re', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O-Re-S
  • Density: 2.180506455652918
  • Atomic Density: 0.033105225509111276
  • Unit Cell Volume: 1208.2684647168808
  • Molar Volume: 18.190906925985374
  • Full Formula: Re4 C4 S4 N8 Cl12 O8
  • Reduced Formula: ReCSN2Cl3O2
  • Formula Anonymous: ABCD2E2F3
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -244.98099229
  • Final energy per atom: -6.124524807249999
  • 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.