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Zr(SCl2)6

Alexandria ALEX

Alex-ID: agm006111425 · Space group: R-3 (#148)

Basic Information

Formula
Zr(SCl2)6
Alex-ID
agm006111425
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
616.50
ų
Cell a
13.1947
Å
Cell b
13.1948
Å
Cell c
13.1947
Å
α angle
33.30
°
β angle
33.30
°
γ angle
33.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SCl2)6
Zr
1.00 · 5.3%
S
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-1.0140
eV/atom
Corrected total energy
-67.6246
eV
Raw total energy
-63.6438
eV

Electronic Structure

Indirect band gap
1.3697
eV
Direct band gap
1.4135
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_315_spg148

Decomposition

SCl4 SCl ZrCl4

Computed at

2023-08-30 04:26:59.317881

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111425).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006111425
data_agm006111425
_cell_length_a     13.19474
_cell_length_b     13.19479
_cell_length_c     13.19469
_cell_angle_alpha  33.29962
_cell_angle_beta   33.29973
_cell_angle_gamma  33.29953
_cell_volume       616.50202
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.11195 0.21761 0.43610 1.00000
  S2 S 0.78239 0.56390 0.88806 1.00000
  S3 S 0.56390 0.88806 0.78239 1.00000
  S4 S 0.88805 0.78239 0.56390 1.00000
  S5 S 0.21761 0.43610 0.11194 1.00000
  S6 S 0.43610 0.11194 0.21761 1.00000
  Cl1 Cl 0.52875 0.12090 0.72428 1.00000
  Cl2 Cl 0.12089 0.72427 0.52876 1.00000
  Cl3 Cl 0.72428 0.52876 0.12089 1.00000
  Cl4 Cl 0.47125 0.87910 0.27572 1.00000
  Cl5 Cl 0.87911 0.27573 0.47124 1.00000
  Cl6 Cl 0.27572 0.47124 0.87911 1.00000
  Cl7 Cl 0.26709 0.86557 0.75243 1.00000
  Cl8 Cl 0.24757 0.73291 0.13443 1.00000
  Cl9 Cl 0.13443 0.24757 0.73291 1.00000
  Cl10 Cl 0.73291 0.13443 0.24757 1.00000
  Cl11 Cl 0.75243 0.26709 0.86557 1.00000
  Cl12 Cl 0.86557 0.75243 0.26709 1.00000
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