Navigation

HEAS Data Platform · Materials Science Database

AlZnGaS4

Alexandria ALEX

Alex-ID: agm005282118 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
AlZnGaS4
Alex-ID
agm005282118
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
150.02
ų
Cell a
6.4644
Å
Cell b
6.4644
Å
Cell c
6.4644
Å
α angle
131.12
°
β angle
131.12
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnGaS4
Al
1.00 · 14.3%
Zn
1.00 · 14.3%
Ga
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.2487
eV/atom
Corrected total energy
-33.3040
eV
Raw total energy
-30.6502
eV

Electronic Structure

Indirect band gap
2.7852
eV
Direct band gap
2.7852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_47_spg82

Decomposition

Zn(GaS2)2 Al2ZnS4

Computed at

2023-04-20 22:16:10.565839

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: agm005282118).

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 agm005282118
data_agm005282118
_cell_length_a     6.46443
_cell_length_b     6.46443
_cell_length_c     6.46443
_cell_angle_alpha  131.11625
_cell_angle_beta   131.11625
_cell_angle_gamma  71.62844
_cell_volume       150.01890
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  S1 S 0.61840 0.61012 0.48578 1.00000
  S2 S 0.12433 0.13261 0.51422 1.00000
  S3 S 0.86739 0.38160 0.99172 1.00000
  S4 S 0.38988 0.87567 0.00828 1.00000
Get direct link