Pr4Ti3(SeO2)4
Alexandria ALEXAlex-ID: agm016858737 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4D8_2_spg5
Pr8Se15 Pr2Ti2O7 Pr2Ti2Se2O5 Pr3Ti3(SeO4)2
2025-01-06 21:54:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016858737).
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 agm016858737
data_agm016858737
_cell_length_a 3.94986
_cell_length_b 9.94670
_cell_length_c 17.27151
_cell_angle_alpha 78.41624
_cell_angle_beta 83.43436
_cell_angle_gamma 78.54838
_cell_volume 649.54693
_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 0.31385 0.18243 0.17794 1.00000
Pr2 Pr 0.67422 0.81761 0.82206 1.00000
Pr3 Pr 0.54279 0.59842 0.31748 1.00000
Pr4 Pr 0.45878 0.40157 0.68250 1.00000
Pr5 Pr 0.78910 0.85124 0.57139 1.00000
Pr6 Pr 0.21171 0.14881 0.42861 1.00000
Pr7 Pr 0.63209 0.68309 0.05889 1.00000
Pr8 Pr 0.37419 0.31689 0.94110 1.00000
Ti1 Ti 0.95051 0.83301 0.18736 1.00000
Ti2 Ti 0.97100 0.16699 0.81264 1.00000
Ti3 Ti 0.05837 0.50001 0.50000 1.00000
Ti4 Ti 0.88102 0.96906 0.32628 1.00000
Ti5 Ti 0.17634 0.03094 0.67373 1.00000
Ti6 Ti 0.18926 1.00000 0.00001 1.00000
Se1 Se 0.87575 0.44730 0.81176 1.00000
Se2 Se 0.13475 0.55267 0.18822 1.00000
Se3 Se 0.70976 0.27443 0.29945 1.00000
Se4 Se 0.28364 0.72558 0.70055 1.00000
Se5 Se 0.58316 0.30779 0.52197 1.00000
Se6 Se 0.41289 0.69225 0.47802 1.00000
Se7 Se 0.77903 0.36457 0.06710 1.00000
Se8 Se 0.21068 0.63542 0.93288 1.00000
O1 O 0.95882 0.78702 0.30695 1.00000
O2 O 0.05283 0.21297 0.69305 1.00000
O3 O 0.78274 0.99439 0.43412 1.00000
O4 O 0.21129 0.00565 0.56588 1.00000
O5 O 0.94580 0.49856 0.60791 1.00000
O6 O 0.05234 0.50142 0.39208 1.00000
O7 O 0.88065 0.02230 0.20356 1.00000
O8 O 0.10660 0.97769 0.79646 1.00000
O9 O 0.50867 0.80502 0.18908 1.00000
O10 O 0.50289 0.19494 0.81092 1.00000
O11 O 0.39406 0.09702 0.05144 1.00000
O12 O 0.54242 0.90296 0.94858 1.00000
O13 O 0.32868 0.00802 0.32039 1.00000
O14 O 0.65716 0.99200 0.67962 1.00000
O15 O 0.96990 0.15214 0.92598 1.00000
O16 O 0.04806 0.84784 0.07403 1.00000
