Nd(BRu)2
Alexandria ALEXAlex-ID: agm005273208 · Space group: I4_1/acd (#142)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5792_spg142
Nd(BRu)2
2024-10-03 21:47:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273208).
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 agm005273208
data_agm005273208
_cell_length_a 8.28611
_cell_length_b 8.28611
_cell_length_c 12.65833
_cell_angle_alpha 109.10489
_cell_angle_beta 109.10489
_cell_angle_gamma 90.00000
_cell_volume 770.40773
_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 0.12500 0.37500 0.25000 1.00000
Nd2 Nd 0.12500 0.87500 0.25000 1.00000
Nd3 Nd 0.12500 0.87500 0.75000 1.00000
Nd4 Nd 0.62500 0.37500 0.25000 1.00000
Nd5 Nd 0.62500 0.87500 0.75000 1.00000
Nd6 Nd 0.62500 0.87500 0.25000 1.00000
Nd7 Nd 0.62500 0.37500 0.75000 1.00000
Nd8 Nd 0.12500 0.37500 0.75000 1.00000
B1 B 0.35521 0.36407 0.57910 1.00000
B2 B 0.22389 0.21502 0.57910 1.00000
B3 B 0.46502 0.10521 0.07910 1.00000
B4 B 0.39479 0.03498 0.92090 1.00000
B5 B 0.89479 0.38593 0.92090 1.00000
B6 B 0.61407 0.97389 0.07910 1.00000
B7 B 0.52611 0.88593 0.92090 1.00000
B8 B 0.02611 0.53498 0.92090 1.00000
B9 B 0.28498 0.27611 0.42090 1.00000
B10 B 0.78498 0.64479 0.42090 1.00000
B11 B 0.13593 0.14479 0.42090 1.00000
B12 B 0.63593 0.77611 0.42090 1.00000
B13 B 0.85521 0.71502 0.57910 1.00000
B14 B 0.72389 0.86407 0.57910 1.00000
B15 B 0.11407 0.60521 0.07910 1.00000
B16 B 0.96502 0.47389 0.07910 1.00000
Ru1 Ru 0.54003 0.26651 0.48838 1.00000
Ru2 Ru 0.94835 0.22186 0.48838 1.00000
Ru3 Ru 0.47186 0.29003 0.98838 1.00000
Ru4 Ru 0.20997 0.02814 0.01162 1.00000
Ru5 Ru 0.70997 0.48349 0.01162 1.00000
Ru6 Ru 0.51651 0.69835 0.98838 1.00000
Ru7 Ru 0.80165 0.98349 0.01162 1.00000
Ru8 Ru 0.30165 0.52814 0.01162 1.00000
Ru9 Ru 0.27814 0.55165 0.51162 1.00000
Ru10 Ru 0.77814 0.45997 0.51162 1.00000
Ru11 Ru 0.23349 0.95997 0.51162 1.00000
Ru12 Ru 0.73349 0.05165 0.51162 1.00000
Ru13 Ru 0.04003 0.72186 0.48838 1.00000
Ru14 Ru 0.44835 0.76651 0.48838 1.00000
Ru15 Ru 0.01651 0.79003 0.98838 1.00000
Ru16 Ru 0.97186 0.19835 0.98838 1.00000
