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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229317

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-1229317
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 130
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cd-Cl-H-N
  • Density: 1.8928938859549471
  • Atomic Density: 0.07769713463841407
  • Unit Cell Volume: 1673.1633747498197
  • Molar Volume: 7.75078873632311
  • Full Formula: Cd6 H72 C20 N10 Cl22
  • Reduced Formula: Cd3H36C10N5Cl11
  • Formula Anonymous: A3B5C10D11E36
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -613.35999128
  • Final energy per atom: -4.718153779076923
  • 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.