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  1. Third-Parties
  2. MatprojStructure
  3. mp-697033

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-697033
  • 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: 22
  • Number of elements: 6
  • Element list: ['Cd', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cd-Cl-H-N-O
  • Density: 2.607236628444482
  • Atomic Density: 0.07096643049705467
  • Unit Cell Volume: 310.00572870736494
  • Molar Volume: 8.485900612191475
  • Full Formula: Cd2 H8 C2 N4 Cl4 O2
  • Reduced Formula: CdH4CN2Cl2O
  • Formula Anonymous: ABCD2E2F4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -118.62390052
  • Final energy per atom: -5.391995478181818
  • 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.