Pr7Ti(Se2O)4
Alexandria ALEXAlex-ID: agm021308376 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7D8_0_spg55
Pr2Se3 TiO Pr3Ti3(SeO4)2 Pr2SeO2
2025-01-19 00:44:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021308376).
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 agm021308376
data_agm021308376
_cell_length_a 4.08693
_cell_length_b 14.60046
_cell_length_c 15.89286
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 948.34440
_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 0.00000 0.79063 0.88371 1.00000
Pr2 Pr 0.50000 0.99533 0.81025 1.00000
Pr3 Pr 0.00000 0.29063 0.61629 1.00000
Pr4 Pr 0.00000 0.00000 0.50000 1.00000
Pr5 Pr 0.50000 0.49533 0.68975 1.00000
Pr6 Pr 0.50000 0.21864 0.33607 1.00000
Pr7 Pr 0.50000 0.50467 0.31025 1.00000
Pr8 Pr 0.00000 0.20937 0.11629 1.00000
Pr9 Pr 0.50000 0.78136 0.66393 1.00000
Pr10 Pr 0.50000 0.00467 0.18975 1.00000
Pr11 Pr 0.00000 0.50000 0.00000 1.00000
Pr12 Pr 0.00000 0.70937 0.38371 1.00000
Pr13 Pr 0.50000 0.71864 0.16393 1.00000
Pr14 Pr 0.50000 0.28136 0.83607 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.38017 0.46735 1.00000
Se2 Se 0.50000 0.11983 0.96735 1.00000
Se3 Se 0.00000 0.65708 0.73636 1.00000
Se4 Se 0.50000 0.88017 0.03265 1.00000
Se5 Se 0.50000 0.85439 0.47297 1.00000
Se6 Se 0.00000 0.15708 0.76364 1.00000
Se7 Se 0.00000 0.84292 0.23636 1.00000
Se8 Se 0.00000 0.34292 0.26364 1.00000
Se9 Se 0.00000 0.56883 0.17361 1.00000
Se10 Se 0.50000 0.35439 0.02703 1.00000
Se11 Se 0.00000 0.06883 0.32639 1.00000
Se12 Se 0.50000 0.64561 0.97297 1.00000
Se13 Se 0.00000 0.43117 0.82639 1.00000
Se14 Se 0.00000 0.93117 0.67361 1.00000
Se15 Se 0.50000 0.14561 0.52703 1.00000
Se16 Se 0.50000 0.61983 0.53265 1.00000
O1 O 0.00000 0.54275 0.38442 1.00000
O2 O 0.00000 0.45725 0.61558 1.00000
O3 O 0.50000 0.82927 0.81355 1.00000
O4 O 0.00000 0.04275 0.11558 1.00000
O5 O 0.00000 0.95725 0.88442 1.00000
O6 O 0.50000 0.17073 0.18645 1.00000
O7 O 0.50000 0.32927 0.68645 1.00000
O8 O 0.50000 0.67073 0.31355 1.00000
