KAlH7
Alexandria ALEXAlex-ID: agm098316748 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_310_spg1
KAlH6 H2
2025-04-29 08:57:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098316748).
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 agm098316748
data_agm098316748
_cell_length_a 5.12388
_cell_length_b 5.62726
_cell_length_c 10.94618
_cell_angle_alpha 84.26702
_cell_angle_beta 65.85413
_cell_angle_gamma 121.43230
_cell_volume 224.97840
_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
K1 K 0.27628 0.24571 0.98129 1.00000
K2 K 0.24368 0.07760 0.42665 1.00000
Al1 Al 0.25568 0.69080 0.18377 1.00000
Al2 Al 0.74165 0.29091 0.62820 1.00000
H1 H 0.55339 0.05708 0.13172 1.00000
H2 H 0.51615 0.03619 0.57834 1.00000
H3 H 0.09184 0.56305 0.87241 1.00000
H4 H 0.44603 0.52785 0.17337 1.00000
H5 H 0.84671 0.04432 0.29890 1.00000
H6 H 0.95026 0.87632 0.84112 1.00000
H7 H 0.05899 0.47740 0.82467 1.00000
H8 H 0.91902 0.55857 0.34903 1.00000
H9 H 0.17811 0.47317 0.51677 1.00000
H10 H 0.65509 0.53142 0.64303 1.00000
H11 H 0.61617 0.11032 0.79267 1.00000
H12 H 0.11118 0.63529 0.07386 1.00000
H13 H 0.84138 0.92953 0.84100 1.00000
H14 H 0.69839 0.87447 0.34320 1.00000
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