Cs3Na2H3Se
Alexandria ALEXAlex-ID: agm070945145 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_110_spg212
NaH CsH CsNaSe
2024-08-06 21:26:58.336785
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070945145).
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 agm070945145
data_agm070945145
_cell_length_a 11.05853
_cell_length_b 11.05853
_cell_length_c 11.05853
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1352.36038
_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 0.12500 0.32301 0.92699 1.00000
Cs2 Cs 0.37500 0.67699 0.42699 1.00000
Cs3 Cs 0.87500 0.82301 0.57301 1.00000
Cs4 Cs 0.62500 0.17699 0.07301 1.00000
Cs5 Cs 0.92699 0.12500 0.32301 1.00000
Cs6 Cs 0.42699 0.37500 0.67699 1.00000
Cs7 Cs 0.57301 0.87500 0.82301 1.00000
Cs8 Cs 0.07301 0.62500 0.17699 1.00000
Cs9 Cs 0.32301 0.92699 0.12500 1.00000
Cs10 Cs 0.67699 0.42699 0.37500 1.00000
Cs11 Cs 0.82301 0.57301 0.87500 1.00000
Cs12 Cs 0.17699 0.07301 0.62500 1.00000
Na1 Na 0.92543 0.92543 0.92543 1.00000
Na2 Na 0.57457 0.07457 0.42543 1.00000
Na3 Na 0.07457 0.42543 0.57457 1.00000
Na4 Na 0.42543 0.57457 0.07457 1.00000
Na5 Na 0.17543 0.67543 0.82457 1.00000
Na6 Na 0.32457 0.32457 0.32457 1.00000
Na7 Na 0.67543 0.82457 0.17543 1.00000
Na8 Na 0.82457 0.17543 0.67543 1.00000
H1 H 0.12500 0.52160 0.72840 1.00000
H2 H 0.37500 0.47840 0.22840 1.00000
H3 H 0.87500 0.02160 0.77160 1.00000
H4 H 0.62500 0.97840 0.27160 1.00000
H5 H 0.72840 0.12500 0.52160 1.00000
H6 H 0.22840 0.37500 0.47840 1.00000
H7 H 0.77160 0.87500 0.02160 1.00000
H8 H 0.27160 0.62500 0.97840 1.00000
H9 H 0.52160 0.72840 0.12500 1.00000
H10 H 0.47840 0.22840 0.37500 1.00000
H11 H 0.02160 0.77160 0.87500 1.00000
H12 H 0.97840 0.27160 0.62500 1.00000
Se1 Se 0.62500 0.62500 0.62500 1.00000
Se2 Se 0.87500 0.37500 0.12500 1.00000
Se3 Se 0.37500 0.12500 0.87500 1.00000
Se4 Se 0.12500 0.87500 0.37500 1.00000
