Cs2PaAlSe4
Alexandria ALEXAlex-ID: agm004769701 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_114_spg70
Cs2Pa2Se5 PaAl3 CsAlSe2 Cs3PaSe4
2022-07-12 10:21:48.183770
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769701).
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 agm004769701
data_agm004769701
_cell_length_a 6.64386
_cell_length_b 8.28558
_cell_length_c 13.84143
_cell_angle_alpha 84.47830
_cell_angle_beta 76.11350
_cell_angle_gamma 66.36371
_cell_volume 677.62497
_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
Cs1 Cs 0.17826 0.00000 0.64347 1.00000
Cs2 Cs 0.82174 0.00000 0.35653 1.00000
Cs3 Cs 0.57174 0.50000 0.85653 1.00000
Cs4 Cs 0.92826 0.50000 0.14347 1.00000
Pa1 Pa 0.75000 0.50000 0.50000 1.00000
Pa2 Pa 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.25000 0.50000 0.50000 1.00000
Al2 Al 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.33188 0.80726 0.10212 1.00000
Se2 Se 0.24126 0.19274 0.89788 1.00000
Se3 Se 0.86087 0.80726 0.89788 1.00000
Se4 Se 0.56600 0.19274 0.10212 1.00000
Se5 Se 0.41812 0.69274 0.39788 1.00000
Se6 Se 0.50874 0.30726 0.60212 1.00000
Se7 Se 0.88913 0.69274 0.60212 1.00000
Se8 Se 0.18400 0.30726 0.39788 1.00000
Get direct link