CaCdH5
Alexandria ALEXAlex-ID: agm097863547 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_2511_spg6
CaH10 Cd CaH2
2025-04-29 22:45:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097863547).
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 agm097863547
data_agm097863547
_cell_length_a 3.41390
_cell_length_b 6.82298
_cell_length_c 8.86088
_cell_angle_alpha 92.85732
_cell_angle_beta 89.88959
_cell_angle_gamma 60.00717
_cell_volume 178.44915
_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 0.77073 0.19379 0.81831 1.00000
Ca2 Ca 0.16125 0.80044 0.30876 1.00000
Cd1 Cd 0.84627 0.62133 0.67287 1.00000
Cd2 Cd 0.12552 0.33653 0.19469 1.00000
H1 H 0.79881 0.66353 0.16386 1.00000
H2 H 0.21897 0.24459 0.98674 1.00000
H3 H 0.55265 0.40903 0.29648 1.00000
H4 H 0.72130 0.73926 0.46925 1.00000
H5 H 0.19658 0.87785 0.00174 1.00000
H6 H 0.97241 0.87822 0.00207 1.00000
H7 H 0.97784 0.10655 0.53049 1.00000
H8 H 0.74213 0.11792 0.52829 1.00000
H9 H 0.41693 0.04548 0.27573 1.00000
H10 H 0.49861 0.96549 0.75074 1.00000
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