NdPa2Rh3
Alexandria ALEXAlex-ID: agm005805874 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2256_spg65
PaRh NdPaRh2
2023-08-24 17:05:13.116962
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805874).
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 agm005805874
data_agm005805874
_cell_length_a 5.35737
_cell_length_b 5.35144
_cell_length_c 10.50786
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.03669
_cell_volume 260.79931
_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 0.33396 0.66792 0.25000 1.00000
Nd2 Nd 0.66604 0.33208 0.75000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.00000 0.00000 0.50000 1.00000
Pa3 Pa 0.66732 0.33464 0.25000 1.00000
Pa4 Pa 0.33268 0.66536 0.75000 1.00000
Rh1 Rh 0.66678 0.33357 0.02194 1.00000
Rh2 Rh 0.99962 0.99924 0.75000 1.00000
Rh3 Rh 0.66678 0.33357 0.47806 1.00000
Rh4 Rh 0.00038 0.00076 0.25000 1.00000
Rh5 Rh 0.33322 0.66643 0.97806 1.00000
Rh6 Rh 0.33322 0.66643 0.52194 1.00000
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