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  1. Third-Parties
  2. MatprojStructure
  3. mp-22650

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-22650
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'Ni', 'N', 'O']
  • Chemical System: Ca-K-N-Ni-O
  • Density: 2.621649783016901
  • Atomic Density: 0.07667417257104481
  • Unit Cell Volume: 286.92843055613315
  • Molar Volume: 7.85419725843145
  • Full Formula: K2 Ca1 Ni1 N6 O12
  • Reduced Formula: K2CaNi(NO2)6
  • Formula Anonymous: ABC2D6E12
  • Spacegroup Number: 202
  • Spacegroup Symbol: Fm-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -145.86226137
  • Final energy per atom: -6.630102789545455
  • 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.