KPrSeCl2O3
Alexandria ALEXAlex-ID: agm010873035 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E3_11_spg14
KPrSeCl2O3
2025-01-08 15:34:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010873035).
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 agm010873035
data_agm010873035
_cell_length_a 6.78700
_cell_length_b 7.39025
_cell_length_c 17.52578
_cell_angle_alpha 90.00000
_cell_angle_beta 107.85621
_cell_angle_gamma 90.00000
_cell_volume 836.70645
_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
K1 K 0.28400 0.28923 0.45036 1.00000
K2 K 0.71600 0.78923 0.04964 1.00000
K3 K 0.71600 0.71077 0.54964 1.00000
K4 K 0.28400 0.21077 0.95036 1.00000
Pr1 Pr 0.35299 0.62566 0.73429 1.00000
Pr2 Pr 0.35299 0.87434 0.23429 1.00000
Pr3 Pr 0.64701 0.37434 0.26571 1.00000
Pr4 Pr 0.64701 0.12566 0.76571 1.00000
Se1 Se 0.12651 0.37349 0.20908 1.00000
Se2 Se 0.87349 0.87349 0.29092 1.00000
Se3 Se 0.12651 0.12651 0.70908 1.00000
Se4 Se 0.87349 0.62651 0.79092 1.00000
Cl1 Cl 0.38765 0.89142 0.39601 1.00000
Cl2 Cl 0.61235 0.39142 0.10399 1.00000
Cl3 Cl 0.38765 0.60858 0.89601 1.00000
Cl4 Cl 0.61235 0.10858 0.60399 1.00000
Cl5 Cl 0.73963 0.38237 0.43082 1.00000
Cl6 Cl 0.26037 0.88237 0.06918 1.00000
Cl7 Cl 0.26037 0.61763 0.56918 1.00000
Cl8 Cl 0.73963 0.11763 0.93082 1.00000
O1 O 0.98096 0.63121 0.71474 1.00000
O2 O 0.30914 0.54692 0.23729 1.00000
O3 O 0.01904 0.36879 0.28526 1.00000
O4 O 0.69086 0.45308 0.76271 1.00000
O5 O 0.68811 0.79795 0.76381 1.00000
O6 O 0.69086 0.04692 0.26271 1.00000
O7 O 0.31189 0.20205 0.23619 1.00000
O8 O 0.68811 0.70205 0.26381 1.00000
O9 O 0.31189 0.29795 0.73619 1.00000
O10 O 0.30914 0.95308 0.73729 1.00000
O11 O 0.01904 0.13121 0.78526 1.00000
O12 O 0.98096 0.86879 0.21474 1.00000
