La2NdSe3
Alexandria ALEXAlex-ID: agm005646977 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
La4NdSe5 La2Nd3Se5
2023-08-24 21:16:18.010720
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646977).
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 agm005646977
data_agm005646977
_cell_length_a 7.43954
_cell_length_b 7.43954
_cell_length_c 13.47928
_cell_angle_alpha 100.69095
_cell_angle_beta 100.69096
_cell_angle_gamma 109.13318
_cell_volume 667.76582
_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 0.99984 0.49984 0.99968 1.00000
La2 La 0.41687 0.41687 0.83374 1.00000
La3 La 0.83313 0.33313 0.66626 1.00000
La4 La 0.25016 0.25016 0.50032 1.00000
La5 La 0.74984 0.74984 0.49968 1.00000
La6 La 0.66687 0.16687 0.33374 1.00000
La7 La 0.58313 0.58313 0.16626 1.00000
La8 La 0.50016 0.00016 0.00032 1.00000
Nd1 Nd 0.91661 0.91661 0.83323 1.00000
Nd2 Nd 0.33339 0.83339 0.66677 1.00000
Nd3 Nd 0.16661 0.66661 0.33323 1.00000
Nd4 Nd 0.08339 0.08339 0.16677 1.00000
Se1 Se 0.16617 0.66942 0.83220 1.00000
Se2 Se 0.66602 0.16278 0.83220 1.00000
Se3 Se 0.08383 0.08058 0.66780 1.00000
Se4 Se 0.58398 0.58722 0.66780 1.00000
Se5 Se 0.00364 0.50364 0.50000 1.00000
Se6 Se 0.49636 0.99636 0.50000 1.00000
Se7 Se 0.41278 0.41602 0.33220 1.00000
Se8 Se 0.91942 0.91617 0.33220 1.00000
Se9 Se 0.83722 0.33398 0.16780 1.00000
Se10 Se 0.33058 0.83383 0.16780 1.00000
Se11 Se 0.24636 0.24636 0.00000 1.00000
Se12 Se 0.75364 0.75364 1.00000 1.00000
