Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559000

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-559000
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Sb', 'Se', 'I', 'F']
  • Chemical System: F-I-Sb-Se
  • Density: 3.8618063892054373
  • Atomic Density: 0.03892670821716302
  • Unit Cell Volume: 719.300482429558
  • Molar Volume: 15.470459835452516
  • Full Formula: Sb2 Se12 I2 F12
  • Reduced Formula: SbSe6IF6
  • Formula Anonymous: ABC6D6
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -115.55719677
  • Final energy per atom: -4.127042741785714
  • 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.