USeS
Alexandria ALEXAlex-ID: agm005252558 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_21_spg62
USeS
2023-05-06 12:18:10.248953
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252558).
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 agm005252558
data_agm005252558
_cell_length_a 3.74922
_cell_length_b 7.06561
_cell_length_c 10.37788
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 274.91506
_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
U1 U 0.75000 0.66675 0.16523 1.00000
U2 U 0.75000 0.16675 0.33477 1.00000
U3 U 0.25000 0.33325 0.83477 1.00000
U4 U 0.25000 0.83325 0.66523 1.00000
Se1 Se 0.75000 0.29196 0.04283 1.00000
Se2 Se 0.75000 0.79196 0.45717 1.00000
Se3 Se 0.25000 0.70804 0.95717 1.00000
Se4 Se 0.25000 0.20804 0.54283 1.00000
S1 S 0.75000 0.54886 0.71799 1.00000
S2 S 0.75000 0.04886 0.78201 1.00000
S3 S 0.25000 0.45114 0.28201 1.00000
S4 S 0.25000 0.95114 0.21799 1.00000
Get direct link