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  1. Third-Parties
  2. MatprojStructure
  3. mp-698416

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-698416
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cd-Cl-H-N
  • Density: 1.8805798511869598
  • Atomic Density: 0.07470555904212088
  • Unit Cell Volume: 562.2071575198217
  • Molar Volume: 8.061168187771093
  • Full Formula: Cd2 H24 C4 N4 Cl8
  • Reduced Formula: CdH12C2(NCl2)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -196.50500498
  • Final energy per atom: -4.678690594761905
  • 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.