Nd2ThBi3
Alexandria ALEXAlex-ID: agm017167274 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4901_spg62
Nd2ThBi3
2025-01-05 18:58:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017167274).
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 agm017167274
data_agm017167274
_cell_length_a 6.51937
_cell_length_b 9.19508
_cell_length_c 13.82119
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 828.52638
_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 0.25000 0.37495 0.24909 1.00000
Nd2 Nd 0.25000 0.87495 0.25091 1.00000
Nd3 Nd 0.25000 0.37630 0.91690 1.00000
Nd4 Nd 0.25000 0.87630 0.58310 1.00000
Nd5 Nd 0.75000 0.12370 0.41690 1.00000
Nd6 Nd 0.75000 0.62370 0.08310 1.00000
Nd7 Nd 0.75000 0.12505 0.74909 1.00000
Nd8 Nd 0.75000 0.62505 0.75091 1.00000
Th1 Th 0.25000 0.37439 0.58369 1.00000
Th2 Th 0.25000 0.87439 0.91631 1.00000
Th3 Th 0.75000 0.12561 0.08369 1.00000
Th4 Th 0.75000 0.62561 0.41631 1.00000
Bi1 Bi 0.25000 0.12451 0.08305 1.00000
Bi2 Bi 0.25000 0.62451 0.41695 1.00000
Bi3 Bi 0.25000 0.12671 0.41729 1.00000
Bi4 Bi 0.25000 0.62671 0.08271 1.00000
Bi5 Bi 0.25000 0.12497 0.75014 1.00000
Bi6 Bi 0.25000 0.62497 0.74986 1.00000
Bi7 Bi 0.75000 0.37503 0.25014 1.00000
Bi8 Bi 0.75000 0.87503 0.24986 1.00000
Bi9 Bi 0.75000 0.37329 0.91729 1.00000
Bi10 Bi 0.75000 0.87329 0.58271 1.00000
Bi11 Bi 0.75000 0.37549 0.58305 1.00000
Bi12 Bi 0.75000 0.87549 0.91695 1.00000
