BaSrPrTiO6
Alexandria ALEXAlex-ID: agm005223096 · Space group: P222 (#16)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_85_spg16
PrO2 Sr2TiO4 Ba2TiO4
2024-10-08 01:47:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223096).
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 agm005223096
data_agm005223096
_cell_length_a 8.54458
_cell_length_b 8.51914
_cell_length_c 8.56023
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 623.12017
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.50000 1.00000
Ba3 Ba 0.00000 0.50000 0.00000 1.00000
Ba4 Ba 0.00000 0.00000 0.50000 1.00000
Sr1 Sr 0.00000 0.50000 0.50000 1.00000
Sr2 Sr 0.50000 0.00000 0.50000 1.00000
Sr3 Sr 0.50000 0.50000 0.00000 1.00000
Sr4 Sr 0.50000 0.00000 0.00000 1.00000
Pr1 Pr 0.74737 0.74912 0.74861 1.00000
Pr2 Pr 0.25263 0.25088 0.74861 1.00000
Pr3 Pr 0.25263 0.74912 0.25139 1.00000
Pr4 Pr 0.74737 0.25088 0.25139 1.00000
Ti1 Ti 0.25469 0.25046 0.25328 1.00000
Ti2 Ti 0.74531 0.74954 0.25328 1.00000
Ti3 Ti 0.74531 0.25046 0.74672 1.00000
Ti4 Ti 0.25469 0.74954 0.74672 1.00000
O1 O 0.02270 0.22101 0.26211 1.00000
O2 O 0.97730 0.77899 0.26211 1.00000
O3 O 0.97730 0.22101 0.73789 1.00000
O4 O 0.02270 0.77899 0.73789 1.00000
O5 O 0.28683 0.02193 0.21258 1.00000
O6 O 0.28683 0.97807 0.78742 1.00000
O7 O 0.71317 0.97807 0.21258 1.00000
O8 O 0.71317 0.02193 0.78742 1.00000
O9 O 0.23929 0.28463 0.02144 1.00000
O10 O 0.76071 0.28463 0.97856 1.00000
O11 O 0.23929 0.71537 0.97856 1.00000
O12 O 0.76071 0.71537 0.02144 1.00000
O13 O 0.47854 0.29653 0.22537 1.00000
O14 O 0.52146 0.70347 0.22537 1.00000
O15 O 0.52146 0.29653 0.77463 1.00000
O16 O 0.47854 0.70347 0.77463 1.00000
O17 O 0.21426 0.47716 0.29504 1.00000
O18 O 0.21426 0.52284 0.70496 1.00000
O19 O 0.78574 0.52284 0.29504 1.00000
O20 O 0.78574 0.47716 0.70496 1.00000
O21 O 0.28330 0.20878 0.47722 1.00000
O22 O 0.71670 0.20878 0.52278 1.00000
O23 O 0.28330 0.79122 0.52278 1.00000
O24 O 0.71670 0.79122 0.47722 1.00000
