Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220770

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-1220770
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['Ni', 'C', 'Se', 'S', 'N']
  • Chemical System: C-N-Ni-S-Se
  • Density: 2.0741559864196617
  • Atomic Density: 0.04162035276779123
  • Unit Cell Volume: 913.0148466547137
  • Molar Volume: 14.469220848748687
  • Full Formula: Ni2 C15 Se4 S16 N1
  • Reduced Formula: Ni2C15Se4S16N
  • Formula Anonymous: AB2C4D15E16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -232.57499498
  • Final energy per atom: -6.120394604736842
  • 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.