Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1076413

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-1076413
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Ta', 'Nb', 'O']
  • Chemical System: K-Na-Nb-O-Ta
  • Density: 6.453910714137898
  • Atomic Density: 0.07742349017234015
  • Unit Cell Volume: 516.6390705322422
  • Molar Volume: 7.778183012151826
  • Full Formula: K5 Na3 Ta7 Nb1 O24
  • Reduced Formula: K5Na3Ta7NbO24
  • Formula Anonymous: AB3C5D7E24
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -342.87341806
  • Final energy per atom: -8.5718354515
  • 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.