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Zr4SnS

Alexandria ALEX

Alex-ID: agm003755000 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Zr4SnS
Alex-ID
agm003755000
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.77
ų
Cell a
5.6565
Å
Cell b
6.7962
Å
Cell c
7.7363
Å
α angle
105.76
°
β angle
111.45
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SnS
Zr
8.00 · 66.7%
Sn
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.7390
eV/atom
Corrected total energy
-93.5141
eV
Raw total energy
-92.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1947_spg15

Decomposition

Zr2S Zr9S2 Zr5Sn3S

Computed at

2022-04-19 05:40:18.768979

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: agm003755000).

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 agm003755000
data_agm003755000
_cell_length_a     5.65650
_cell_length_b     6.79622
_cell_length_c     7.73634
_cell_angle_alpha  105.75893
_cell_angle_beta   111.45446
_cell_angle_gamma  89.96144
_cell_volume       264.77385
_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 0.50762 0.05124 0.82856 1.00000
  Zr2 Zr 0.67911 0.44874 0.17132 1.00000
  Zr3 Zr 0.49238 0.94876 0.17144 1.00000
  Zr4 Zr 0.32089 0.55126 0.82868 1.00000
  Zr5 Zr 0.91879 0.85814 0.63478 1.00000
  Zr6 Zr 0.28396 0.64206 0.36561 1.00000
  Zr7 Zr 0.08121 0.14186 0.36522 1.00000
  Zr8 Zr 0.71604 0.35794 0.63439 1.00000
  Sn1 Sn 0.88767 0.74989 0.99989 1.00000
  Sn2 Sn 0.11233 0.25011 0.00011 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
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