Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220790

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-1220790
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Ni-O
  • Density: 1.973326274376159
  • Atomic Density: 0.08203617539759302
  • Unit Cell Volume: 390.0718170357183
  • Molar Volume: 7.340835589681442
  • Full Formula: Ni2 H6 C10 N2 O12
  • Reduced Formula: NiH3C5NO6
  • Formula Anonymous: ABC3D5E6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -217.01207492
  • Final energy per atom: -6.78162734125
  • 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.