Na3AlSe3
Alexandria ALEXAlex-ID: agm014453669 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_2586_spg14
Na3AlSe3
2025-01-18 13:11:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014453669).
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 agm014453669
data_agm014453669
_cell_length_a 8.38432
_cell_length_b 7.54306
_cell_length_c 11.68557
_cell_angle_alpha 90.00000
_cell_angle_beta 97.66542
_cell_angle_gamma 90.00000
_cell_volume 732.43148
_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
Na1 Na 0.58836 0.83806 0.62159 1.00000
Na2 Na 0.58836 0.66194 0.12159 1.00000
Na3 Na 0.81442 0.24207 0.79308 1.00000
Na4 Na 0.90418 0.73430 0.92156 1.00000
Na5 Na 0.81442 0.25793 0.29308 1.00000
Na6 Na 0.90418 0.76570 0.42156 1.00000
Na7 Na 0.09582 0.23430 0.57844 1.00000
Na8 Na 0.18558 0.74207 0.70692 1.00000
Na9 Na 0.09582 0.26570 0.07844 1.00000
Na10 Na 0.18558 0.75793 0.20692 1.00000
Na11 Na 0.41164 0.33806 0.87841 1.00000
Na12 Na 0.41164 0.16194 0.37841 1.00000
Al1 Al 0.67471 0.41864 0.54927 1.00000
Al2 Al 0.67471 0.08136 0.04927 1.00000
Al3 Al 0.32529 0.91864 0.95073 1.00000
Al4 Al 0.32529 0.58136 0.45073 1.00000
Se1 Se 0.58052 0.93509 0.86674 1.00000
Se2 Se 0.58052 0.56491 0.36674 1.00000
Se3 Se 0.75207 0.12210 0.52011 1.00000
Se4 Se 0.75207 0.37790 0.02011 1.00000
Se5 Se 0.87315 0.58184 0.66607 1.00000
Se6 Se 0.87315 0.91816 0.16607 1.00000
Se7 Se 0.12685 0.08184 0.83393 1.00000
Se8 Se 0.12685 0.41816 0.33393 1.00000
Se9 Se 0.24793 0.62210 0.97989 1.00000
Se10 Se 0.24793 0.87790 0.47989 1.00000
Se11 Se 0.41948 0.43509 0.63326 1.00000
Se12 Se 0.41948 0.06491 0.13326 1.00000
