Ca(Y2Ni)2
Alexandria ALEXAlex-ID: agm096360258 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_21_spg44
Y3Ni2 Y3Ni Ca
2025-04-10 15:44:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096360258).
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 agm096360258
data_agm096360258
_cell_length_a 4.36879
_cell_length_b 4.72559
_cell_length_c 9.06562
_cell_angle_alpha 89.99866
_cell_angle_beta 87.91134
_cell_angle_gamma 90.01493
_cell_volume 187.03657
_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 0.66352 0.92833 0.98320 1.00000
Y1 Y 0.18478 0.42839 0.77365 1.00000
Y2 Y 0.13276 0.92809 0.28236 1.00000
Y3 Y 0.68796 0.92816 0.58122 1.00000
Y4 Y 0.61663 0.42814 0.29941 1.00000
Ni1 Ni 0.13087 0.42901 0.09629 1.00000
Ni2 Ni 0.08348 0.42988 0.48386 1.00000
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