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Al2Zn(SeS)2

Alexandria ALEX

Alex-ID: agm005262138 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Al2Zn(SeS)2
Alex-ID
agm005262138
Elements
4
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
161.65
ų
Cell a
6.5785
Å
Cell b
6.5785
Å
Cell c
5.4847
Å
α angle
66.05
°
β angle
66.05
°
γ angle
108.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn(SeS)2
Al
2.00 · 28.6%
Zn
1.00 · 14.3%
Se
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.1030
eV/atom
Corrected total energy
-31.7262
eV
Raw total energy
-30.3993
eV

Electronic Structure

Indirect band gap
2.3577
eV
Direct band gap
2.4304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_443_spg5

Decomposition

Al2ZnS4 Al2ZnSe4

Computed at

2023-04-20 22:14:19.400469

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: agm005262138).

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 agm005262138
data_agm005262138
_cell_length_a     6.57849
_cell_length_b     6.57849
_cell_length_c     5.48475
_cell_angle_alpha  66.05199
_cell_angle_beta   66.05199
_cell_angle_gamma  108.58851
_cell_volume       161.65362
_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 0.49495 0.50505 0.00000 1.00000
  Al2 Al 0.25541 0.74459 0.50000 1.00000
  Zn1 Zn 0.99562 0.00438 0.00000 1.00000
  Se1 Se 0.39926 0.13595 0.48884 1.00000
  Se2 Se 0.86405 0.60074 0.51116 1.00000
  S1 S 0.13358 0.39287 0.98867 1.00000
  S2 S 0.60713 0.86642 0.01133 1.00000
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