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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105904

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-1105904
  • 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: 16
  • Number of elements: 3
  • Element list: ['C', 'N', 'Cl']
  • Chemical System: C-Cl-N
  • Density: 1.5456378083700488
  • Atomic Density: 0.056625231338075926
  • Unit Cell Volume: 282.5595520214905
  • Molar Volume: 10.63508372097474
  • Full Formula: C2 N12 Cl2
  • Reduced Formula: CN6Cl
  • Formula Anonymous: ABC6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -114.24473284
  • Final energy per atom: -7.1402958025
  • 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.