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Al2ZnS4

Alexandria ALEX

Alex-ID: agm005277470 · Space group: Cm (#8)

Basic Information

Formula
Al2ZnS4
Alex-ID
agm005277470
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
151.10
ų
Cell a
7.3119
Å
Cell b
7.3119
Å
Cell c
6.4528
Å
α angle
64.10
°
β angle
64.10
°
γ angle
29.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnS4
Al
2.00 · 28.6%
Zn
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-1.2497
eV/atom
Corrected total energy
-34.0271
eV
Raw total energy
-31.3732
eV

Electronic Structure

Indirect band gap
1.0526
eV
Direct band gap
1.0594
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1760_spg8

Decomposition

Al2ZnS4

Computed at

2023-04-20 22:17:44.084404

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: agm005277470).

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 agm005277470
data_agm005277470
_cell_length_a     7.31187
_cell_length_b     7.31187
_cell_length_c     6.45280
_cell_angle_alpha  64.09637
_cell_angle_beta   64.09637
_cell_angle_gamma  29.39946
_cell_volume       151.09727
_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
  Al1 Al 0.23564 0.23564 0.42911 1.00000
  Al2 Al 0.73248 0.73248 0.92951 1.00000
  Zn1 Zn 0.53100 0.53100 0.81762 1.00000
  S1 S 0.31540 0.31540 0.01776 1.00000
  S2 S 0.06135 0.06135 0.57766 1.00000
  S3 S 0.81016 0.81016 0.52048 1.00000
  S4 S 0.56398 0.56398 0.12452 1.00000
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