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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227591

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-1227591
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 25
  • Number of elements: 5
  • Element list: ['Cd', 'Ni', 'C', 'N', 'O']
  • Chemical System: C-Cd-N-Ni-O
  • Density: 1.829675625335768
  • Atomic Density: 0.04426020617789425
  • Unit Cell Volume: 564.8414718069308
  • Molar Volume: 13.606219401227635
  • Full Formula: Cd2 Ni2 C8 N12 O1
  • Reduced Formula: Cd2Ni2C8N12O
  • Formula Anonymous: AB2C2D8E12
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -163.92310532
  • Final energy per atom: -6.556924212799999
  • 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.