Cs3YSe3
Alexandria ALEXAlex-ID: agm005890549 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_64_spg14
CsYSe2 Cs2Se
2023-08-06 19:03:22.492983
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890549).
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 agm005890549
data_agm005890549
_cell_length_a 9.00427
_cell_length_b 9.44551
_cell_length_c 15.09283
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 102.12859
_cell_volume 1254.99126
_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 0.72094 0.38631 0.89061 1.00000
Cs2 Cs 0.77906 0.11369 0.39061 1.00000
Cs3 Cs 0.27906 0.61369 0.10939 1.00000
Cs4 Cs 0.22094 0.88631 0.60939 1.00000
Cs5 Cs 0.86241 0.47383 0.62371 1.00000
Cs6 Cs 0.63759 0.02617 0.12371 1.00000
Cs7 Cs 0.13759 0.52617 0.37629 1.00000
Cs8 Cs 0.36241 0.97383 0.87629 1.00000
Cs9 Cs 0.29215 0.45519 0.82504 1.00000
Cs10 Cs 0.20785 0.04481 0.32504 1.00000
Cs11 Cs 0.70785 0.54481 0.17496 1.00000
Cs12 Cs 0.79215 0.95519 0.67496 1.00000
Y1 Y 0.39380 0.33874 0.56519 1.00000
Y2 Y 0.10620 0.16126 0.06519 1.00000
Y3 Y 0.60620 0.66126 0.43481 1.00000
Y4 Y 0.89380 0.83874 0.93481 1.00000
Se1 Se 0.03243 0.86671 0.10036 1.00000
Se2 Se 0.46757 0.63329 0.60036 1.00000
Se3 Se 0.96757 0.13329 0.89964 1.00000
Se4 Se 0.53243 0.36671 0.39964 1.00000
Se5 Se 0.40484 0.27164 0.04366 1.00000
Se6 Se 0.09516 0.22836 0.54366 1.00000
Se7 Se 0.59516 0.72836 0.95634 1.00000
Se8 Se 0.90484 0.77164 0.45634 1.00000
Se9 Se 0.52327 0.19787 0.68991 1.00000
Se10 Se 0.97673 0.30213 0.18991 1.00000
Se11 Se 0.47673 0.80213 0.31009 1.00000
Se12 Se 0.02327 0.69787 0.81009 1.00000
