Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-684816

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-684816
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Nb', 'O', 'F']
  • Chemical System: F-K-Na-Nb-O
  • Density: 3.1405548239459256
  • Atomic Density: 0.06260771992444515
  • Unit Cell Volume: 319.4494229167897
  • Molar Volume: 9.618846952528385
  • Full Formula: K4 Na2 Nb2 O4 F8
  • Reduced Formula: K2NaNb(OF2)2
  • Formula Anonymous: ABC2D2E4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -121.98987415000002
  • Final energy per atom: -6.099493707500001
  • 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.