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  1. Third-Parties
  2. MatprojStructure
  3. mp-1042020

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-1042020
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'O']
  • Chemical System: Ca-Ni-O
  • Density: 4.4868191539138875
  • Atomic Density: 0.08540582764031192
  • Unit Cell Volume: 163.9232402144879
  • Molar Volume: 7.0512059029067045
  • Full Formula: Ca2 Ni4 O8
  • Reduced Formula: Ca(NiO2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -86.6612214
  • Final energy per atom: -6.190087242857143
  • 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.