CsAlH4
Alexandria ALEXAlex-ID: agm007358681 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_197_spg63
CsAlH4
2024-02-09 13:44:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007358681).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007358681
data_agm007358681
_cell_length_a 6.18521
_cell_length_b 6.18521
_cell_length_c 6.91028
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.75600
_cell_volume 227.18329
_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
Cs1 Cs 0.31333 0.68667 0.25000 1.00000
Cs2 Cs 0.68667 0.31333 0.75000 1.00000
Al1 Al 0.02507 0.97493 0.75000 1.00000
Al2 Al 0.97493 0.02507 0.25000 1.00000
H1 H 0.82582 0.71834 0.25000 1.00000
H2 H 0.12383 0.87617 0.93337 1.00000
H3 H 0.28166 0.17418 0.25000 1.00000
H4 H 0.12383 0.87617 0.56663 1.00000
H5 H 0.87617 0.12383 0.43337 1.00000
H6 H 0.71834 0.82582 0.75000 1.00000
H7 H 0.87617 0.12383 0.06663 1.00000
H8 H 0.17418 0.28166 0.75000 1.00000
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