Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223505

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-1223505
  • 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: 36
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Hf', 'P', 'O']
  • Chemical System: Hf-K-Na-O-P
  • Density: 4.255687692404979
  • Atomic Density: 0.06855166792712097
  • Unit Cell Volume: 525.1513360444055
  • Molar Volume: 8.784820183226312
  • Full Formula: K1 Na1 Hf4 P6 O24
  • Reduced Formula: KNaHf4(PO4)6
  • Formula Anonymous: ABC4D6E24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -310.69955184
  • Final energy per atom: -8.630543106666668
  • 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.