La3Sb2S
Alexandria ALEXAlex-ID: agm005648737 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
LaSb LaS
2023-08-25 04:50:40.605693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648737).
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 agm005648737
data_agm005648737
_cell_length_a 7.76318
_cell_length_b 7.76318
_cell_length_c 14.15831
_cell_angle_alpha 100.49811
_cell_angle_beta 100.49811
_cell_angle_gamma 109.59713
_cell_volume 762.64083
_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
La1 La 0.16475 0.67632 0.82776 1.00000
La2 La 0.66300 0.15144 0.82776 1.00000
La3 La 0.08525 0.07368 0.67224 1.00000
La4 La 0.58700 0.59856 0.67224 1.00000
La5 La 0.01557 0.51557 0.50000 1.00000
La6 La 0.48443 0.98443 0.50000 1.00000
La7 La 0.40144 0.41300 0.32776 1.00000
La8 La 0.92632 0.91475 0.32776 1.00000
La9 La 0.84856 0.33700 0.17224 1.00000
La10 La 0.32368 0.83525 0.17224 1.00000
La11 La 0.23443 0.23443 0.00000 1.00000
La12 La 0.76557 0.76557 0.00000 1.00000
Sb1 Sb 0.99833 0.49833 0.99667 1.00000
Sb2 Sb 0.41874 0.41874 0.83747 1.00000
Sb3 Sb 0.83126 0.33126 0.66253 1.00000
Sb4 Sb 0.25167 0.25167 0.50333 1.00000
Sb5 Sb 0.74833 0.74833 0.49667 1.00000
Sb6 Sb 0.66874 0.16874 0.33747 1.00000
Sb7 Sb 0.58126 0.58126 0.16253 1.00000
Sb8 Sb 0.50167 0.00167 0.00333 1.00000
S1 S 0.91652 0.91652 0.83304 1.00000
S2 S 0.33348 0.83348 0.66696 1.00000
S3 S 0.16652 0.66652 0.33304 1.00000
S4 S 0.08348 0.08348 0.16696 1.00000
