Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198269

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-1198269
  • 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: 56
  • Number of elements: 5
  • Element list: ['Na', 'Sb', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-Na-O-Sb
  • Density: 3.2523606036021366
  • Atomic Density: 0.05414874915136971
  • Unit Cell Volume: 1034.188247699965
  • Molar Volume: 11.121477142833813
  • Full Formula: Na8 Sb8 Cl8 O8 F24
  • Reduced Formula: NaSbClOF3
  • Formula Anonymous: ABCDE3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -249.72939862
  • Final energy per atom: -4.459453546785714
  • 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.