Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1271164

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-1271164
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Cr', 'Ni', 'O']
  • Chemical System: Cr-Ni-O
  • Density: 4.9461014392125175
  • Atomic Density: 0.09197983513259417
  • Unit Cell Volume: 152.20727434244913
  • Molar Volume: 6.54724021990118
  • Full Formula: Cr4 Ni2 O8
  • Reduced Formula: Cr2NiO4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 46
  • Spacegroup Symbol: Ima2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -118.18228326
  • Final energy per atom: -8.441591661428571
  • 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.