CsNbH6
Alexandria ALEXAlex-ID: agm079965619 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_2234_spg115
CsH3 CsH10 NbH2
2025-06-26 22:05:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079965619).
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 agm079965619
data_agm079965619
_cell_length_a 3.20129
_cell_length_b 5.12707
_cell_length_c 6.27281
_cell_angle_alpha 88.96130
_cell_angle_beta 89.99554
_cell_angle_gamma 89.97068
_cell_volume 102.94029
_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 0.74978 0.71759 0.64614 1.00000
Nb1 Nb 0.25007 0.25573 0.16811 1.00000
H1 H 0.75016 0.20438 0.96822 1.00000
H2 H 0.24981 0.56180 0.28076 1.00000
H3 H 0.25009 0.24918 0.45675 1.00000
H4 H 0.75027 0.03326 0.24703 1.00000
H5 H 0.24991 0.53757 0.99924 1.00000
H6 H 0.74992 0.44049 0.23374 1.00000
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