Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1087477

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-1087477
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['La', 'Tc', 'Ni', 'O']
  • Chemical System: La-Ni-O-Tc
  • Density: 7.078502255529198
  • Atomic Density: 0.08035377475157822
  • Unit Cell Volume: 124.44966065273233
  • Molar Volume: 7.494533739849876
  • Full Formula: La2 Tc1 Ni1 O6
  • Reduced Formula: La2TcNiO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -82.2445157
  • Final energy per atom: -8.22445157
  • 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.