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  1. Third-Parties
  2. MatprojStructure
  3. mp-568812

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-568812
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cd-Cl-H-N
  • Density: 1.7824063850780298
  • Atomic Density: 0.08366343456937894
  • Unit Cell Volume: 1290.8865211652248
  • Molar Volume: 7.198055866336762
  • Full Formula: Cd4 H64 C16 N8 Cl16
  • Reduced Formula: CdH16C4(NCl2)2
  • Formula Anonymous: AB2C4D4E16
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -526.05014965
  • Final energy per atom: -4.870834718981481
  • 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.