Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1173011

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-1173011
  • 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: 26
  • Number of elements: 3
  • Element list: ['K', 'Nb', 'F']
  • Chemical System: F-K-Nb
  • Density: 3.5422478481649367
  • Atomic Density: 0.056733460717946854
  • Unit Cell Volume: 458.28334233408145
  • Molar Volume: 10.614795367304254
  • Full Formula: K2 Nb6 F18
  • Reduced Formula: KNb3F9
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -169.54077515
  • Final energy per atom: -6.5207990442307695
  • 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.