AlPS
Alexandria ALEXAlex-ID: agm002197366 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_178_spg14
Al2S3 AlP P
2018-07-16 15:46:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002197366).
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
@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…
# CIF generated by HEAS from Alexandria entry agm002197366
data_agm002197366
_cell_length_a 5.90373
_cell_length_b 6.10297
_cell_length_c 6.06315
_cell_angle_alpha 75.52498
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 211.52218
_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
P1 P 0.60759 0.83996 0.33884 1.00000
P2 P 0.10759 0.16004 0.16116 1.00000
P3 P 0.89241 0.83996 0.83884 1.00000
P4 P 0.39241 0.16004 0.66116 1.00000
S1 S 0.10629 0.65563 0.66057 1.00000
S2 S 0.60629 0.34437 0.83943 1.00000
S3 S 0.39371 0.65563 0.16057 1.00000
S4 S 0.89371 0.34437 0.33943 1.00000
Al1 Al 0.49478 0.24128 0.25671 1.00000
Al2 Al 0.50522 0.75872 0.74329 1.00000
Al3 Al 0.99478 0.75872 0.24329 1.00000
Al4 Al 0.00522 0.24128 0.75671 1.00000
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