KAlH6
Alexandria ALEXAlex-ID: agm099337023 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_4_spg166
KAlH6
2025-06-27 09:55:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099337023).
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 agm099337023
data_agm099337023
_cell_length_a 5.08428
_cell_length_b 5.08073
_cell_length_c 5.41152
_cell_angle_alpha 89.68890
_cell_angle_beta 117.67909
_cell_angle_gamma 120.48066
_cell_volume 101.71575
_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 0.69101 0.02058 0.05890 1.00000
Al1 Al 0.66515 0.50766 0.51921 1.00000
H1 H 0.03057 0.86488 0.62943 1.00000
H2 H 0.42206 0.38892 0.16166 1.00000
H3 H 0.42836 0.51644 0.63931 1.00000
H4 H 0.16008 0.75312 0.26402 1.00000
H5 H 0.04879 0.69747 0.09833 1.00000
H6 H 0.77017 0.25636 0.62915 1.00000
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