Ca2Pr3Nd
Alexandria ALEXAlex-ID: agm033293484 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1005_spg63
PrNd2 Ca Pr
2025-04-13 13:09:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033293484).
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 agm033293484
data_agm033293484
_cell_length_a 8.39795
_cell_length_b 8.39795
_cell_length_c 10.65489
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 142.99858
_cell_volume 452.24361
_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 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
Ca3 Ca 0.99981 0.00019 0.25000 1.00000
Ca4 Ca 0.00019 0.99981 0.75000 1.00000
Pr1 Pr 0.82587 0.17413 0.00030 1.00000
Pr2 Pr 0.32596 0.67404 0.75000 1.00000
Pr3 Pr 0.82587 0.17413 0.49970 1.00000
Pr4 Pr 0.67404 0.32596 0.25000 1.00000
Pr5 Pr 0.17413 0.82587 0.99970 1.00000
Pr6 Pr 0.17413 0.82587 0.50030 1.00000
Nd1 Nd 0.32577 0.67423 0.25000 1.00000
Nd2 Nd 0.67423 0.32577 0.75000 1.00000
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