Nd3Al2Ru
Alexandria ALEXAlex-ID: agm017564481 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1909_spg14
Nd4AlRu Nd2Al3Ru
2025-04-13 12:52:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017564481).
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 agm017564481
data_agm017564481
_cell_length_a 4.54807
_cell_length_b 11.07453
_cell_length_c 12.45335
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 627.24717
_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 0.39128 0.94660 1.00000
Nd2 Nd 0.75000 0.60872 0.05340 1.00000
Nd3 Nd 0.75000 0.89128 0.55340 1.00000
Nd4 Nd 0.25000 0.10872 0.44660 1.00000
Nd5 Nd 0.25000 0.71648 0.76463 1.00000
Nd6 Nd 0.75000 0.28352 0.23537 1.00000
Nd7 Nd 0.75000 0.21648 0.73537 1.00000
Nd8 Nd 0.25000 0.78352 0.26463 1.00000
Nd9 Nd 0.25000 0.44490 0.61494 1.00000
Nd10 Nd 0.75000 0.55510 0.38506 1.00000
Nd11 Nd 0.75000 0.94490 0.88506 1.00000
Nd12 Nd 0.25000 0.05510 0.11494 1.00000
Al1 Al 0.25000 0.70264 0.51579 1.00000
Al2 Al 0.75000 0.29736 0.48421 1.00000
Al3 Al 0.75000 0.20264 0.98421 1.00000
Al4 Al 0.25000 0.79736 0.01579 1.00000
Al5 Al 0.25000 0.01656 0.70938 1.00000
Al6 Al 0.75000 0.98344 0.29062 1.00000
Al7 Al 0.75000 0.51656 0.79062 1.00000
Al8 Al 0.25000 0.48344 0.20938 1.00000
Ru1 Ru 0.25000 0.14154 0.88899 1.00000
Ru2 Ru 0.75000 0.85846 0.11101 1.00000
Ru3 Ru 0.75000 0.64154 0.61101 1.00000
Ru4 Ru 0.25000 0.35846 0.38899 1.00000
