Cd4PSeF2
Alexandria ALEXAlex-ID: agm004869002 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_272_spg15
CdP2 CdF2 CdSe Cd
2022-07-14 08:43:06.864327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869002).
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 agm004869002
data_agm004869002
_cell_length_a 8.34471
_cell_length_b 8.34471
_cell_length_c 7.29998
_cell_angle_alpha 116.08858
_cell_angle_beta 116.08867
_cell_angle_gamma 103.53637
_cell_volume 347.71425
_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
Cd1 Cd 0.23420 0.83188 0.03416 1.00000
Cd2 Cd 0.66811 0.26581 0.46584 1.00000
Cd3 Cd 0.33189 0.73418 0.53416 1.00000
Cd4 Cd 0.76582 0.16812 0.96584 1.00000
Cd5 Cd 0.78040 0.72096 0.01933 1.00000
Cd6 Cd 0.77904 0.71960 0.48067 1.00000
Cd7 Cd 0.22096 0.28041 0.51933 1.00000
Cd8 Cd 0.21960 0.27904 0.98067 1.00000
P1 P 0.50000 0.50000 0.50000 1.00000
P2 P 0.99999 0.00000 1.00000 1.00000
Se1 Se 0.00000 0.50000 0.00001 1.00000
Se2 Se 1.00000 0.50000 0.49999 1.00000
F1 F 0.50000 0.00000 0.00000 1.00000
F2 F 0.50000 0.00000 0.50000 1.00000
F3 F 0.00000 0.00000 0.50000 1.00000
F4 F 0.50000 0.50000 1.00000 1.00000
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