BaUTiO6
Alexandria ALEXAlex-ID: agm005229400 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_51_spg14
BaUTiO6
2022-12-13 08:03:39.563647
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229400).
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 agm005229400
data_agm005229400
_cell_length_a 8.64112
_cell_length_b 6.62581
_cell_length_c 10.32124
_cell_angle_alpha 77.93509
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 577.88295
_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 0.22718 0.46895 0.33492 1.00000
Ba2 Ba 0.77282 0.53105 0.66508 1.00000
Ba3 Ba 0.72718 0.53105 0.16508 1.00000
Ba4 Ba 0.27282 0.46895 0.83492 1.00000
U1 U 0.51659 0.97790 0.32190 1.00000
U2 U 0.98341 0.97790 0.82190 1.00000
U3 U 0.48341 0.02210 0.67810 1.00000
U4 U 0.01659 0.02210 0.17810 1.00000
Ti1 Ti 0.15060 0.88526 0.54890 1.00000
Ti2 Ti 0.65060 0.11474 0.95110 1.00000
Ti3 Ti 0.84940 0.11474 0.45110 1.00000
Ti4 Ti 0.34940 0.88526 0.04890 1.00000
O1 O 0.01430 0.26516 0.76728 1.00000
O2 O 0.56196 0.93181 0.11230 1.00000
O3 O 0.04375 0.30928 0.13193 1.00000
O4 O 0.54375 0.69072 0.36807 1.00000
O5 O 0.28473 0.91693 0.22261 1.00000
O6 O 0.98570 0.73484 0.23272 1.00000
O7 O 0.14935 0.00022 0.98872 1.00000
O8 O 0.64935 0.99978 0.51128 1.00000
O9 O 0.21527 0.91693 0.72261 1.00000
O10 O 0.06196 0.06819 0.38770 1.00000
O11 O 0.85065 0.99978 0.01128 1.00000
O12 O 0.93804 0.93181 0.61230 1.00000
O13 O 0.65750 0.37623 0.94912 1.00000
O14 O 0.95625 0.69072 0.86807 1.00000
O15 O 0.84250 0.37623 0.44912 1.00000
O16 O 0.34250 0.62377 0.05088 1.00000
O17 O 0.15750 0.62377 0.55088 1.00000
O18 O 0.35065 0.00022 0.48872 1.00000
O19 O 0.71527 0.08307 0.77739 1.00000
O20 O 0.45625 0.30928 0.63193 1.00000
O21 O 0.43804 0.06819 0.88770 1.00000
O22 O 0.78473 0.08307 0.27739 1.00000
O23 O 0.51430 0.73484 0.73272 1.00000
O24 O 0.48570 0.26516 0.26728 1.00000
