Ba2Cd17
Alexandria ALEXAlex-ID: agm007757613 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B17_0_spg194
Ba3Cd11 BaCd11
2025-02-27 03:29:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757613).
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 agm007757613
data_agm007757613
_cell_length_a 10.35804
_cell_length_b 10.35804
_cell_length_c 10.25880
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.04946
_cell_volume 952.72174
_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
Ba1 Ba 0.50007 0.49993 0.75000 1.00000
Ba2 Ba 0.49993 0.50007 0.25000 1.00000
Ba3 Ba 0.83342 0.16658 0.25000 1.00000
Ba4 Ba 0.16658 0.83342 0.75000 1.00000
Cd1 Cd 0.83335 0.16665 0.60138 1.00000
Cd2 Cd 0.16665 0.83335 0.10138 1.00000
Cd3 Cd 0.16665 0.83335 0.39862 1.00000
Cd4 Cd 0.83335 0.16665 0.89862 1.00000
Cd5 Cd 0.00000 0.50000 0.50000 1.00000
Cd6 Cd 0.50000 0.00000 0.50000 1.00000
Cd7 Cd 0.00000 0.00000 0.50000 1.00000
Cd8 Cd 0.00000 0.50000 0.00000 1.00000
Cd9 Cd 0.50000 0.00000 0.00000 1.00000
Cd10 Cd 0.00000 0.00000 0.00000 1.00000
Cd11 Cd 0.82925 0.45765 0.75000 1.00000
Cd12 Cd 0.54233 0.87171 0.75000 1.00000
Cd13 Cd 0.12835 0.17082 0.75000 1.00000
Cd14 Cd 0.17075 0.54235 0.25000 1.00000
Cd15 Cd 0.45767 0.12829 0.25000 1.00000
Cd16 Cd 0.87165 0.82918 0.25000 1.00000
Cd17 Cd 0.45765 0.82925 0.25000 1.00000
Cd18 Cd 0.87171 0.54233 0.25000 1.00000
Cd19 Cd 0.17082 0.12835 0.25000 1.00000
Cd20 Cd 0.54235 0.17075 0.75000 1.00000
Cd21 Cd 0.12829 0.45767 0.75000 1.00000
Cd22 Cd 0.82918 0.87165 0.75000 1.00000
Cd23 Cd 0.66190 0.82378 0.47369 1.00000
Cd24 Cd 0.17622 0.33810 0.47369 1.00000
Cd25 Cd 0.66187 0.33813 0.47355 1.00000
Cd26 Cd 0.33810 0.17622 0.97369 1.00000
Cd27 Cd 0.82378 0.66190 0.97369 1.00000
Cd28 Cd 0.33813 0.66187 0.97355 1.00000
Cd29 Cd 0.82378 0.66190 0.52631 1.00000
Cd30 Cd 0.33810 0.17622 0.52631 1.00000
Cd31 Cd 0.33813 0.66187 0.52645 1.00000
Cd32 Cd 0.17622 0.33810 0.02631 1.00000
Cd33 Cd 0.66190 0.82378 0.02631 1.00000
Cd34 Cd 0.66187 0.33813 0.02645 1.00000
