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  1. Third-Parties
  2. MatprojStructure
  3. mp-1220108

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-1220108
  • 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: 11
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'Br', 'N']
  • Chemical System: Br-H-N-Ni
  • Density: 2.968594906415018
  • Atomic Density: 0.0778620369332475
  • Unit Cell Volume: 141.27552313369986
  • Molar Volume: 7.734373511397972
  • Full Formula: Ni1 H6 Br2 N2
  • Reduced Formula: NiH6(BrN)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -52.63402713000001
  • Final energy per atom: -4.784911557272728
  • 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.