CaAl2CdH8
Alexandria ALEXAlex-ID: agm007613747 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_249_spg5
CaAlH5 AlH3 Cd
2024-02-11 10:19:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007613747).
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 agm007613747
data_agm007613747
_cell_length_a 4.01272
_cell_length_b 5.53074
_cell_length_c 8.16658
_cell_angle_alpha 95.39028
_cell_angle_beta 89.81803
_cell_angle_gamma 111.88030
_cell_volume 167.34439
_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 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.21152 0.59232 0.26184 1.00000
Al2 Al 0.78848 0.40768 0.73816 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.44456 0.87168 0.37843 1.00000
H2 H 0.17926 0.35285 0.37047 1.00000
H3 H 0.55544 0.12832 0.62157 1.00000
H4 H 0.31485 0.57543 0.07455 1.00000
H5 H 0.68515 0.42457 0.92545 1.00000
H6 H 0.82565 0.63776 0.29317 1.00000
H7 H 0.17435 0.36224 0.70683 1.00000
H8 H 0.82074 0.64715 0.62953 1.00000
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