Ca3ZnNi
Alexandria ALEXAlex-ID: agm005854591 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5566_spg2
Ca3Zn2Ni Ca5Zn3 Ca2Ni
2023-07-03 01:20:09.703305
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005854591).
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 agm005854591
data_agm005854591
_cell_length_a 6.08113
_cell_length_b 6.08113
_cell_length_c 8.97178
_cell_angle_alpha 67.55014
_cell_angle_beta 67.55013
_cell_angle_gamma 64.96435
_cell_volume 268.03987
_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 0.31074 0.31074 0.87061 1.00000
Ca2 Ca 0.68926 0.68926 0.12939 1.00000
Ca3 Ca 0.02548 0.02548 0.76488 1.00000
Ca4 Ca 0.97452 0.97452 0.23512 1.00000
Ca5 Ca 0.70766 0.70766 0.67392 1.00000
Ca6 Ca 0.29234 0.29234 0.32608 1.00000
Zn1 Zn 0.69503 0.30497 0.50000 1.00000
Zn2 Zn 0.30497 0.69503 0.50000 1.00000
Ni1 Ni 0.31936 0.68064 1.00000 1.00000
Ni2 Ni 0.68064 0.31936 0.00000 1.00000
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