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  1. Third-Parties
  2. MatprojStructure
  3. mp-733747

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-733747
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 86
  • Number of elements: 7
  • Element list: ['Cd', 'Re', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-Cd-H-N-O-Re-S
  • Density: 2.793902594712495
  • Atomic Density: 0.0788710281514636
  • Unit Cell Volume: 1090.38771289815
  • Molar Volume: 7.635428244240846
  • Full Formula: Cd2 Re4 H32 C8 S8 N16 O16
  • Reduced Formula: CdRe2H16C4S4(NO)8
  • Formula Anonymous: AB2C4D4E8F8G16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -551.2499727100001
  • Final energy per atom: -6.409883403604652
  • 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.