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Zr(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674037 · Space group: P-1 (#2)

Basic Information

Formula
Zr(S3Cl)2
Alex-ID
agm005674037
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.57
ų
Cell a
3.8172
Å
Cell b
9.3767
Å
Cell c
9.4854
Å
α angle
117.53
°
β angle
87.11
°
γ angle
92.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(S3Cl)2
Zr
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-1.0664
eV/atom
Corrected total energy
-45.4181
eV
Raw total energy
-41.4373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
2.8096
Total magnetisation
0.4680
μB

Additional Information

Prototype ID

AB2C6_3234_spg2

Decomposition

ZrS11 S8Cl ZrCl4

Computed at

2023-07-09 18:05:24.572686

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: agm005674037).

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 agm005674037
data_agm005674037
_cell_length_a     3.81723
_cell_length_b     9.37672
_cell_length_c     9.48535
_cell_angle_alpha  117.53215
_cell_angle_beta   87.10918
_cell_angle_gamma  92.67205
_cell_volume       300.57385
_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 0.61978 0.70618 0.41865 1.00000
  S2 S 0.38022 0.29382 0.58135 1.00000
  S3 S 0.01288 0.74465 0.73711 1.00000
  S4 S 0.01369 0.17523 0.43400 1.00000
  S5 S 0.98631 0.82477 0.56600 1.00000
  S6 S 0.98712 0.25535 0.26289 1.00000
  Cl1 Cl 0.47167 0.87388 0.09007 1.00000
  Cl2 Cl 0.52833 0.12612 0.90993 1.00000
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