CaNd3Y8
Alexandria ALEXAlex-ID: agm006010192 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_184_spg121
Nd2Y7 NdY2 Ca
2023-09-07 20:17:56.932583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010192).
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 agm006010192
data_agm006010192
_cell_length_a 8.60998
_cell_length_b 8.60999
_cell_length_c 8.60998
_cell_angle_alpha 92.14786
_cell_angle_beta 118.76776
_cell_angle_gamma 118.76779
_cell_volume 459.38478
_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 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.50000 0.75000 0.25000 1.00000
Nd2 Nd 0.50000 0.25000 0.75000 1.00000
Nd3 Nd 0.00000 0.50000 0.50000 1.00000
Y1 Y 0.53518 0.31078 0.31078 1.00000
Y2 Y 0.46482 0.77560 0.77560 1.00000
Y3 Y 1.00000 0.68922 0.22440 1.00000
Y4 Y 1.00000 0.22440 0.68922 1.00000
Y5 Y 0.27252 0.41069 0.41069 1.00000
Y6 Y 0.72748 0.13817 0.13817 1.00000
Y7 Y 1.00000 0.58931 0.86183 1.00000
Y8 Y 1.00000 0.86183 0.58931 1.00000
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