Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-560748

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-560748
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Sb', 'Cl', 'F']
  • Chemical System: Cl-F-Sb
  • Density: 2.6768368540282537
  • Atomic Density: 0.03634572906470815
  • Unit Cell Volume: 660.3251776094952
  • Molar Volume: 16.569046528901588
  • Full Formula: Sb4 Cl12 F8
  • Reduced Formula: SbCl3F2
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -96.25410988
  • Final energy per atom: -4.010587911666667
  • 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.