LaNd2S5
Alexandria ALEXAlex-ID: agm049458092 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_241_spg62
Nd10S19 LaNdS3 LaS2
2024-11-09 03:35:46.625865
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049458092).
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 agm049458092
data_agm049458092
_cell_length_a 7.68426
_cell_length_b 8.19020
_cell_length_c 12.08392
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 760.50951
_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 0.91420 0.75000 0.01310 1.00000
La2 La 0.08580 0.25000 0.98690 1.00000
La3 La 0.41420 0.25000 0.48690 1.00000
La4 La 0.58580 0.75000 0.51310 1.00000
Nd1 Nd 0.98771 0.99948 0.32163 1.00000
Nd2 Nd 0.01229 0.00052 0.67837 1.00000
Nd3 Nd 0.48771 0.00052 0.17837 1.00000
Nd4 Nd 0.01229 0.49948 0.67837 1.00000
Nd5 Nd 0.51229 0.99948 0.82163 1.00000
Nd6 Nd 0.98771 0.50052 0.32163 1.00000
Nd7 Nd 0.51229 0.50052 0.82163 1.00000
Nd8 Nd 0.48771 0.49948 0.17837 1.00000
S1 S 0.53291 0.75000 0.00024 1.00000
S2 S 0.46709 0.25000 0.99976 1.00000
S3 S 0.03291 0.25000 0.49976 1.00000
S4 S 0.96709 0.75000 0.50024 1.00000
S5 S 0.84089 0.44558 0.10424 1.00000
S6 S 0.15911 0.55442 0.89576 1.00000
S7 S 0.34089 0.55442 0.39576 1.00000
S8 S 0.15911 0.94558 0.89576 1.00000
S9 S 0.65911 0.44558 0.60424 1.00000
S10 S 0.84089 0.05442 0.10424 1.00000
S11 S 0.65911 0.05442 0.60424 1.00000
S12 S 0.34089 0.94558 0.39576 1.00000
S13 S 0.71114 0.75000 0.27722 1.00000
S14 S 0.28886 0.25000 0.72278 1.00000
S15 S 0.21114 0.25000 0.22278 1.00000
S16 S 0.78886 0.75000 0.77722 1.00000
S17 S 0.17964 0.75000 0.19006 1.00000
S18 S 0.82036 0.25000 0.80994 1.00000
S19 S 0.67964 0.25000 0.30994 1.00000
S20 S 0.32036 0.75000 0.69006 1.00000
