ZrCd3
Alexandria ALEXAlex-ID: agm005494576 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_3_spg194
ZrCd3
2023-03-19 05:19:48.348221
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005494576).
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
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# CIF generated by HEAS from Alexandria entry agm005494576
data_agm005494576
_cell_length_a 6.40346
_cell_length_b 6.40346
_cell_length_c 4.96895
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.36916
_cell_volume 177.56178
_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
Zr1 Zr 0.58180 0.41820 0.25000 1.00000
Zr2 Zr 0.41820 0.58180 0.75000 1.00000
Cd1 Cd 0.09250 0.90750 0.25000 1.00000
Cd2 Cd 0.58370 0.91211 0.25000 1.00000
Cd3 Cd 0.08789 0.41630 0.25000 1.00000
Cd4 Cd 0.90750 0.09250 0.75000 1.00000
Cd5 Cd 0.41630 0.08789 0.75000 1.00000
Cd6 Cd 0.91211 0.58370 0.75000 1.00000
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