Al12ZnS19
Alexandria ALEXAlex-ID: agm005228256 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Al12ZnS19
Alex-ID
agm005228256
Elements
3
Sites
64
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,185.02
ų
Cell a
7.0596
Å
Cell b
7.0596
Å
Cell c
27.4559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al12ZnS19
Al
24.00 · 37.5%
Zn
2.00 · 3.1%
S
38.00 · 59.4%
Energy & Stability
Energy above hull
0.1630
eV/atom
Formation energy
-1.2819
eV/atom
Corrected total energy
-331.3316
eV
Raw total energy
-306.1202
eV
Electronic Structure
Indirect band gap
0.0581
eV
Direct band gap
0.0625
eV
DOS at Fermi level
7.4043
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB12C19_0_spg186
Decomposition
Al2ZnS4 Al2S3
Computed at
2023-05-18 10:53:23.716849
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: agm005228256).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005228256
data_agm005228256
_cell_length_a 7.05961
_cell_length_b 7.05961
_cell_length_c 27.45589
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1185.02464
_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 0.16842 0.83158 0.61068 1.00000
Al2 Al 0.16842 0.33684 0.61068 1.00000
Al3 Al 0.66316 0.83158 0.61068 1.00000
Al4 Al 0.83158 0.16842 0.38932 1.00000
Al5 Al 0.83158 0.66316 0.38932 1.00000
Al6 Al 0.33684 0.16842 0.38932 1.00000
Al7 Al 0.83158 0.16842 0.11068 1.00000
Al8 Al 0.83158 0.66316 0.11068 1.00000
Al9 Al 0.33684 0.16842 0.11068 1.00000
Al10 Al 0.16842 0.83158 0.88932 1.00000
Al11 Al 0.16842 0.33684 0.88932 1.00000
Al12 Al 0.66316 0.83158 0.88932 1.00000
Al13 Al 0.33333 0.66667 0.47345 1.00000
Al14 Al 0.66667 0.33333 0.52655 1.00000
Al15 Al 0.66667 0.33333 0.97345 1.00000
Al16 Al 0.33333 0.66667 0.02655 1.00000
Al17 Al 0.33333 0.66667 0.30921 1.00000
Al18 Al 0.66667 0.33333 0.69079 1.00000
Al19 Al 0.66667 0.33333 0.80921 1.00000
Al20 Al 0.33333 0.66667 0.19079 1.00000
Al21 Al 0.00000 0.00000 0.50000 1.00000
Al22 Al 0.00000 0.00000 0.00000 1.00000
Al23 Al 0.00000 0.00000 0.25000 1.00000
Al24 Al 0.00000 0.00000 0.75000 1.00000
Zn1 Zn 0.33333 0.66667 0.75000 1.00000
Zn2 Zn 0.66667 0.33333 0.25000 1.00000
S1 S 0.15551 0.84449 0.44537 1.00000
S2 S 0.15551 0.31102 0.44537 1.00000
S3 S 0.68898 0.84449 0.44537 1.00000
S4 S 0.84449 0.15551 0.55463 1.00000
S5 S 0.84449 0.68898 0.55463 1.00000
S6 S 0.31102 0.15551 0.55463 1.00000
S7 S 0.84449 0.15551 0.94537 1.00000
S8 S 0.84449 0.68898 0.94537 1.00000
S9 S 0.31102 0.15551 0.94537 1.00000
S10 S 0.15551 0.84449 0.05463 1.00000
S11 S 0.15551 0.31102 0.05463 1.00000
S12 S 0.68898 0.84449 0.05463 1.00000
S13 S 0.51118 0.48882 0.34384 1.00000
S14 S 0.51118 0.02237 0.34384 1.00000
S15 S 0.97763 0.48882 0.34384 1.00000
S16 S 0.48882 0.51118 0.65616 1.00000
S17 S 0.48882 0.97763 0.65616 1.00000
S18 S 0.02237 0.51118 0.65616 1.00000
S19 S 0.48882 0.51118 0.84384 1.00000
S20 S 0.48882 0.97763 0.84384 1.00000
S21 S 0.02237 0.51118 0.84384 1.00000
S22 S 0.51118 0.48882 0.15616 1.00000
S23 S 0.51118 0.02237 0.15616 1.00000
S24 S 0.97763 0.48882 0.15616 1.00000
S25 S 0.33333 0.66667 0.55628 1.00000
S26 S 0.66667 0.33333 0.44372 1.00000
S27 S 0.66667 0.33333 0.05628 1.00000
S28 S 0.33333 0.66667 0.94372 1.00000
S29 S 0.00000 0.00000 0.34589 1.00000
S30 S 0.00000 0.00000 0.65411 1.00000
S31 S 0.00000 0.00000 0.84589 1.00000
S32 S 0.00000 0.00000 0.15411 1.00000
S33 S 0.18385 0.81615 0.25000 1.00000
S34 S 0.18385 0.36769 0.25000 1.00000
S35 S 0.63231 0.81615 0.25000 1.00000
S36 S 0.81615 0.18385 0.75000 1.00000
S37 S 0.81615 0.63231 0.75000 1.00000
S38 S 0.36769 0.18385 0.75000 1.00000
