K2AlH4
Alexandria ALEXAlex-ID: agm096345684 · Space group: P-4 (#81)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_17_spg123
K2AlH5 Al KH
2025-04-10 19:41:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096345684).
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 agm096345684
data_agm096345684
_cell_length_a 4.29384
_cell_length_b 6.18615
_cell_length_c 6.20130
_cell_angle_alpha 89.97617
_cell_angle_beta 89.97313
_cell_angle_gamma 90.01529
_cell_volume 164.72136
_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 0.87410 0.07128 0.99928 1.00000
K2 K 0.55342 0.57081 0.50001 1.00000
Al1 Al 0.21461 0.57155 0.00019 1.00000
H1 H 0.42447 0.77116 0.90384 1.00000
H2 H 0.00497 0.66743 0.19973 1.00000
H3 H 0.00334 0.47590 0.80156 1.00000
H4 H 0.42509 0.37187 0.09540 1.00000
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