Ca2ZnNi
Alexandria ALEXAlex-ID: agm013249078 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_13016_spg8
Ca3Zn2Ni Ca2ZnNi2 Ca2Ni
2025-04-16 13:20:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013249078).
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 agm013249078
data_agm013249078
_cell_length_a 8.45524
_cell_length_b 6.83383
_cell_length_c 6.84399
_cell_angle_alpha 103.67731
_cell_angle_beta 89.91345
_cell_angle_gamma 128.15440
_cell_volume 296.69113
_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 0.26009 0.18684 0.40664 1.00000
Ca2 Ca 0.92676 0.52018 0.73998 1.00000
Ca3 Ca 0.59343 0.85351 0.07331 1.00000
Ca4 Ca 0.73991 0.81316 0.59336 1.00000
Ca5 Ca 0.40657 0.14649 0.92669 1.00000
Ca6 Ca 0.07324 0.47982 0.26002 1.00000
Zn1 Zn 0.83333 0.66667 0.16667 1.00000
Zn2 Zn 0.50000 0.00000 0.50000 1.00000
Zn3 Zn 0.16667 0.33333 0.83333 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.66667 0.33333 0.33333 1.00000
Ni3 Ni 0.33333 0.66667 0.66667 1.00000
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