Pr3ZnSe2
Alexandria ALEXAlex-ID: agm005690636 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_768_spg14
PrZn Pr4ZnSe3
2023-08-25 12:19:42.687947
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690636).
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 agm005690636
data_agm005690636
_cell_length_a 6.07126
_cell_length_b 8.62055
_cell_length_c 12.78592
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.91475
_cell_volume 669.18333
_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
Pr1 Pr 0.25138 0.62800 0.58359 1.00000
Pr2 Pr 0.25138 0.12800 0.91641 1.00000
Pr3 Pr 0.25030 0.62254 0.91356 1.00000
Pr4 Pr 0.25030 0.12254 0.58644 1.00000
Pr5 Pr 0.24851 0.62655 0.25044 1.00000
Pr6 Pr 0.24851 0.12655 0.24956 1.00000
Pr7 Pr 0.75149 0.87345 0.75044 1.00000
Pr8 Pr 0.75149 0.37345 0.74956 1.00000
Pr9 Pr 0.74970 0.87746 0.41356 1.00000
Pr10 Pr 0.74970 0.37746 0.08644 1.00000
Pr11 Pr 0.74862 0.87200 0.08359 1.00000
Pr12 Pr 0.74862 0.37200 0.41641 1.00000
Zn1 Zn 0.24836 0.87445 0.08542 1.00000
Zn2 Zn 0.24836 0.37445 0.41458 1.00000
Zn3 Zn 0.75164 0.62555 0.58542 1.00000
Zn4 Zn 0.75164 0.12555 0.91458 1.00000
Se1 Se 0.25147 0.87451 0.75005 1.00000
Se2 Se 0.25147 0.37451 0.74995 1.00000
Se3 Se 0.24966 0.87779 0.41624 1.00000
Se4 Se 0.24966 0.37779 0.08376 1.00000
Se5 Se 0.75034 0.62221 0.91624 1.00000
Se6 Se 0.75034 0.12221 0.58376 1.00000
Se7 Se 0.74853 0.62549 0.25005 1.00000
Se8 Se 0.74853 0.12549 0.24995 1.00000
