Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1046168

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-1046168
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Ca', 'Ta', 'Ni', 'O']
  • Chemical System: Ca-Ni-O-Ta
  • Density: 6.4360763299221855
  • Atomic Density: 0.08013903369997885
  • Unit Cell Volume: 324.43615551115465
  • Molar Volume: 7.514616138928551
  • Full Formula: Ca4 Ta4 Ni2 O16
  • Reduced Formula: Ca2Ta2NiO8
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -225.12466348
  • Final energy per atom: -8.658640903076924
  • 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.