CaCd2Ni
Alexandria ALEXAlex-ID: agm005736675 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
CaCd2 Ni
2023-07-11 22:59:31.066097
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005736675).
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 agm005736675
data_agm005736675
_cell_length_a 5.53542
_cell_length_b 7.89042
_cell_length_c 15.68031
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 684.86591
_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 0.45475 0.25000 0.13804 1.00000
Ca2 Ca 0.95475 0.75000 0.36196 1.00000
Ca3 Ca 0.54525 0.75000 0.86196 1.00000
Ca4 Ca 0.04525 0.25000 0.63804 1.00000
Ca5 Ca 0.74978 0.25000 0.39371 1.00000
Ca6 Ca 0.24978 0.75000 0.10629 1.00000
Ca7 Ca 0.25022 0.75000 0.60629 1.00000
Ca8 Ca 0.75022 0.25000 0.89371 1.00000
Cd1 Cd 0.95392 0.05447 0.21253 1.00000
Cd2 Cd 0.45392 0.94553 0.28747 1.00000
Cd3 Cd 0.04608 0.55447 0.78747 1.00000
Cd4 Cd 0.54608 0.44553 0.71253 1.00000
Cd5 Cd 0.04608 0.94553 0.78747 1.00000
Cd6 Cd 0.54608 0.05447 0.71253 1.00000
Cd7 Cd 0.95392 0.44553 0.21253 1.00000
Cd8 Cd 0.45392 0.55447 0.28747 1.00000
Cd9 Cd 0.75448 0.55711 0.03881 1.00000
Cd10 Cd 0.25448 0.44289 0.46119 1.00000
Cd11 Cd 0.24552 0.05711 0.96119 1.00000
Cd12 Cd 0.74552 0.94289 0.53881 1.00000
Cd13 Cd 0.24552 0.44289 0.96119 1.00000
Cd14 Cd 0.74552 0.55711 0.53881 1.00000
Cd15 Cd 0.75448 0.94289 0.03881 1.00000
Cd16 Cd 0.25448 0.05711 0.46119 1.00000
Ni1 Ni 0.23604 0.25000 0.31358 1.00000
Ni2 Ni 0.73604 0.75000 0.18642 1.00000
Ni3 Ni 0.76396 0.75000 0.68642 1.00000
Ni4 Ni 0.26396 0.25000 0.81358 1.00000
Ni5 Ni 0.96509 0.25000 0.06854 1.00000
Ni6 Ni 0.46509 0.75000 0.43146 1.00000
Ni7 Ni 0.03491 0.75000 0.93146 1.00000
Ni8 Ni 0.53491 0.25000 0.56854 1.00000
