CaNd2Rh
Alexandria ALEXAlex-ID: agm005745985 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6950_spg62
Nd5Rh3 Nd7Rh3 Ca
2023-07-11 20:35:35.962362
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745985).
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 agm005745985
data_agm005745985
_cell_length_a 6.43650
_cell_length_b 7.43697
_cell_length_c 9.93952
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 475.78590
_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
Ca1 Ca 0.64003 0.53736 0.25000 1.00000
Ca2 Ca 0.85997 0.03736 0.25000 1.00000
Ca3 Ca 0.35997 0.46264 0.75000 1.00000
Ca4 Ca 0.14003 0.96264 0.75000 1.00000
Nd1 Nd 0.17188 0.67308 0.06483 1.00000
Nd2 Nd 0.32812 0.17308 0.43517 1.00000
Nd3 Nd 0.82812 0.32692 0.56483 1.00000
Nd4 Nd 0.67188 0.82692 0.93517 1.00000
Nd5 Nd 0.82812 0.32692 0.93517 1.00000
Nd6 Nd 0.67188 0.82692 0.56483 1.00000
Nd7 Nd 0.17188 0.67308 0.43517 1.00000
Nd8 Nd 0.32812 0.17308 0.06483 1.00000
Rh1 Rh 0.08554 0.39123 0.25000 1.00000
Rh2 Rh 0.41446 0.89123 0.25000 1.00000
Rh3 Rh 0.91446 0.60877 0.75000 1.00000
Rh4 Rh 0.58554 0.10877 0.75000 1.00000
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