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  1. Third-Parties
  2. MatprojStructure
  3. mp-1220880

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-1220880
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Ni-O
  • Density: 1.8908771346520687
  • Atomic Density: 0.09909048632673108
  • Unit Cell Volume: 888.0771834123166
  • Molar Volume: 6.077415686651485
  • Full Formula: Ni4 H32 C16 N12 O24
  • Reduced Formula: NiH8C4(NO2)3
  • Formula Anonymous: AB3C4D6E8
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -570.49498038
  • Final energy per atom: -6.482897504318182
  • 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.