Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-646192

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-646192
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Na', 'Cr', 'F']
  • Chemical System: Cr-F-Na
  • Density: 2.8130878973245754
  • Atomic Density: 0.0717161350984552
  • Unit Cell Volume: 446.2036326423465
  • Molar Volume: 8.397190885611067
  • Full Formula: Na4 Cr4 F24
  • Reduced Formula: NaCrF6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -171.95065937
  • Final energy per atom: -5.3734581053125
  • 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.