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  1. Third-Parties
  2. MatprojStructure
  3. mp-554491

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-554491
  • 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: 16
  • Number of elements: 4
  • Element list: ['Si', 'C', 'Cl', 'F']
  • Chemical System: C-Cl-F-Si
  • Density: 1.7804963433468908
  • Atomic Density: 0.04216221388627059
  • Unit Cell Volume: 379.4867139367681
  • Molar Volume: 14.283265049231696
  • Full Formula: Si2 C2 Cl6 F6
  • Reduced Formula: SiC(ClF)3
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -80.51171755
  • Final energy per atom: -5.031982346875
  • 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.