Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1403300

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-1403300
  • 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: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'O']
  • Chemical System: Ca-Ni-O
  • Density: 5.160959324038942
  • Atomic Density: 0.10029626789081811
  • Unit Cell Volume: 129.6159894419174
  • Molar Volume: 6.004351793583849
  • Full Formula: Ca1 Ni4 O8
  • Reduced Formula: Ca(NiO2)4
  • Formula Anonymous: AB4C8
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -79.76923665
  • Final energy per atom: -6.136095126923077
  • 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.