Nd3Sb2S
Alexandria ALEXAlex-ID: agm005648743 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
NdSb NdS
2023-08-25 04:42:41.298453
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648743).
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 agm005648743
data_agm005648743
_cell_length_a 7.59866
_cell_length_b 7.59866
_cell_length_c 13.84489
_cell_angle_alpha 100.52249
_cell_angle_beta 100.52249
_cell_angle_gamma 109.54342
_cell_volume 714.59436
_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
Nd1 Nd 0.16522 0.67674 0.82746 1.00000
Nd2 Nd 0.66224 0.15071 0.82746 1.00000
Nd3 Nd 0.08478 0.07326 0.67254 1.00000
Nd4 Nd 0.58776 0.59929 0.67254 1.00000
Nd5 Nd 0.01743 0.51743 0.50000 1.00000
Nd6 Nd 0.48257 0.98257 0.50000 1.00000
Nd7 Nd 0.40071 0.41224 0.32746 1.00000
Nd8 Nd 0.92674 0.91522 0.32746 1.00000
Nd9 Nd 0.84929 0.33776 0.17254 1.00000
Nd10 Nd 0.32326 0.83478 0.17254 1.00000
Nd11 Nd 0.23257 0.23257 0.00000 1.00000
Nd12 Nd 0.76743 0.76743 0.00000 1.00000
Sb1 Sb 0.99818 0.49818 0.99636 1.00000
Sb2 Sb 0.41901 0.41901 0.83803 1.00000
Sb3 Sb 0.83099 0.33099 0.66197 1.00000
Sb4 Sb 0.25182 0.25182 0.50364 1.00000
Sb5 Sb 0.74818 0.74818 0.49636 1.00000
Sb6 Sb 0.66901 0.16901 0.33803 1.00000
Sb7 Sb 0.58099 0.58099 0.16197 1.00000
Sb8 Sb 0.50182 0.00182 0.00364 1.00000
S1 S 0.91654 0.91654 0.83309 1.00000
S2 S 0.33346 0.83346 0.66691 1.00000
S3 S 0.16654 0.66654 0.33309 1.00000
S4 S 0.08346 0.08346 0.16691 1.00000
