Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1100247

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-1100247
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Ta', 'Nb', 'O']
  • Chemical System: K-Na-Nb-O-Ta
  • Density: 5.641711372101421
  • Atomic Density: 0.06918385639836841
  • Unit Cell Volume: 2081.4104257333074
  • Molar Volume: 8.704546224373267
  • Full Formula: K20 Na12 Ta20 Nb12 O80
  • Reduced Formula: K5Na3Ta5Nb3O20
  • Formula Anonymous: A3B3C5D5E20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1171.8434806
  • Final energy per atom: -8.137801948611111
  • 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.