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  1. Third-Parties
  2. MatprojStructure
  3. mp-697260

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-697260
  • 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: 76
  • Number of elements: 6
  • Element list: ['Cd', 'H', 'C', 'S', 'Br', 'N']
  • Chemical System: Br-C-Cd-H-N-S
  • Density: 2.5316023337344737
  • Atomic Density: 0.06824368731690401
  • Unit Cell Volume: 1113.6561195334875
  • Molar Volume: 8.824465671139537
  • Full Formula: Cd4 H32 C8 S8 Br8 N16
  • Reduced Formula: CdH8C2S2(BrN2)2
  • Formula Anonymous: AB2C2D2E4F8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -405.95766029
  • Final energy per atom: -5.341548161710526
  • 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.