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Zr(SnS2)2

Alexandria ALEX

Alex-ID: agm003453090 · Space group: Cmcm (#63)

Basic Information

Formula
Zr(SnS2)2
Alex-ID
agm003453090
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.37
ų
Cell a
3.5889
Å
Cell b
7.3166
Å
Cell c
13.2530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SnS2)2
Zr
2.00 · 14.3%
Sn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-1.1640
eV/atom
Corrected total energy
-82.4228
eV
Raw total energy
-77.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2819
eV
DOS at Fermi level
1.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

ZrSnS3 SnS

Computed at

2022-02-20 01:01:14.738148

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: agm003453090).

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 agm003453090
data_agm003453090
_cell_length_a     3.58885
_cell_length_b     7.31662
_cell_length_c     13.25303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.19681
_cell_volume       337.37302
_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 0.62278 0.24556 0.75000 1.00000
  Zr2 Zr 0.37722 0.75444 0.25000 1.00000
  Sn1 Sn 0.12475 0.24949 0.42949 1.00000
  Sn2 Sn 0.87525 0.75051 0.92949 1.00000
  Sn3 Sn 0.12475 0.24949 0.07051 1.00000
  Sn4 Sn 0.87525 0.75051 0.57051 1.00000
  S1 S 0.80022 0.60044 0.12997 1.00000
  S2 S 0.80022 0.60044 0.37003 1.00000
  S3 S 0.19978 0.39956 0.87003 1.00000
  S4 S 0.19978 0.39956 0.62997 1.00000
  S5 S 0.99051 0.98102 0.75000 1.00000
  S6 S 0.00949 0.01898 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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