CsNaH4
Alexandria ALEXAlex-ID: agm005848366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2524_spg12
CsH3 NaH
2023-07-10 18:31:09.998747
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005848366).
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 agm005848366
data_agm005848366
_cell_length_a 5.07820
_cell_length_b 7.27473
_cell_length_c 8.25022
_cell_angle_alpha 116.16006
_cell_angle_beta 92.54527
_cell_angle_gamma 90.00003
_cell_volume 273.22866
_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 0.21234 0.16991 0.33982 1.00000
Cs2 Cs 0.78766 0.83009 0.66018 1.00000
Na1 Na 0.82485 0.41698 0.83396 1.00000
Na2 Na 0.17515 0.58302 0.16604 1.00000
H1 H 0.72415 0.27950 0.55900 1.00000
H2 H 0.71654 0.09983 0.09529 1.00000
H3 H 1.00000 0.28080 0.00000 1.00000
H4 H 0.28346 0.00454 0.90471 1.00000
H5 H 0.27585 0.72050 0.44100 1.00000
H6 H 0.28346 0.90017 0.90471 1.00000
H7 H 0.00000 0.71920 1.00000 1.00000
H8 H 0.71654 0.99546 0.09529 1.00000
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