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  1. Third-Parties
  2. MatprojStructure
  3. mp-726642

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-726642
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Cd', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cd-Cl-N-O
  • Density: 2.0612350315510954
  • Atomic Density: 0.03919695186284568
  • Unit Cell Volume: 816.3900119573435
  • Molar Volume: 15.363798647078768
  • Full Formula: Cd4 C4 N12 Cl8 O4
  • Reduced Formula: CdCN3Cl2O
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -194.74763321
  • Final energy per atom: -6.0858635378125
  • 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.