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Zr3(SCl2)2

Alexandria ALEX

Alex-ID: agm005653207 · Space group: P-6m2 (#187)

Basic Information

Formula
Zr3(SCl2)2
Alex-ID
agm005653207
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
267.36
ų
Cell a
3.4859
Å
Cell b
3.4859
Å
Cell c
25.4061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(SCl2)2
Zr
3.00 · 33.3%
S
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-1.9515
eV/atom
Corrected total energy
-56.4785
eV
Raw total energy
-55.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6339
eV
DOS at Fermi level
2.5223
Total magnetisation
0.0752
μB

Additional Information

Prototype ID

A2B3C4_544_spg156

Decomposition

ZrS ZrCl4

Computed at

2023-06-29 00:47:05.796253

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: agm005653207).

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 agm005653207
data_agm005653207
_cell_length_a     3.48586
_cell_length_b     3.48587
_cell_length_c     25.40611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       267.35605
_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 0.26943 1.00000
  Zr2 Zr 0.00000 0.00000 0.73057 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  S1 S 0.00000 0.00000 0.93683 1.00000
  S2 S 0.00000 0.00000 0.06317 1.00000
  Cl1 Cl 0.66667 0.33333 0.33628 1.00000
  Cl2 Cl 0.66667 0.33333 0.79684 1.00000
  Cl3 Cl 0.66667 0.33333 0.20316 1.00000
  Cl4 Cl 0.66667 0.33333 0.66372 1.00000
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