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  1. Third-Parties
  2. MatprojStructure
  3. mp-1043133

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-1043133
  • 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: 20
  • Number of elements: 4
  • Element list: ['Ca', 'Cu', 'Ni', 'O']
  • Chemical System: Ca-Cu-Ni-O
  • Density: 5.677767525099465
  • Atomic Density: 0.10400982672850845
  • Unit Cell Volume: 192.28952329864927
  • Molar Volume: 5.789972879888826
  • Full Formula: Ca1 Cu3 Ni4 O12
  • Reduced Formula: CaCu3(NiO3)4
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 204
  • Spacegroup Symbol: Im-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -119.64326631999998
  • Final energy per atom: -5.982163315999999
  • 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.