BaUPO6F
Alexandria ALEXAlex-ID: agm005244587 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_87_spg14
BaUPO6F
2024-10-10 11:18:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244587).
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 agm005244587
data_agm005244587
_cell_length_a 6.70770
_cell_length_b 8.42875
_cell_length_c 11.16738
_cell_angle_alpha 90.00000
_cell_angle_beta 93.12391
_cell_angle_gamma 90.00000
_cell_volume 630.43783
_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 0.83064 0.27208 0.50750 1.00000
Ba2 Ba 0.16936 0.77208 0.99250 1.00000
Ba3 Ba 0.16936 0.72792 0.49250 1.00000
Ba4 Ba 0.83064 0.22792 0.00750 1.00000
U1 U 0.39366 0.39090 0.76441 1.00000
U2 U 0.60634 0.89090 0.73559 1.00000
U3 U 0.60634 0.60910 0.23559 1.00000
U4 U 0.39366 0.10910 0.26441 1.00000
P1 P 0.90651 0.54443 0.76414 1.00000
P2 P 0.09349 0.04443 0.73586 1.00000
P3 P 0.09349 0.45557 0.23586 1.00000
P4 P 0.90651 0.95557 0.26414 1.00000
O1 O 0.85075 0.71473 0.80615 1.00000
O2 O 0.14925 0.21473 0.69385 1.00000
O3 O 0.14925 0.28527 0.19385 1.00000
O4 O 0.85075 0.78527 0.30615 1.00000
O5 O 0.09631 0.49561 0.84397 1.00000
O6 O 0.90369 0.99561 0.65603 1.00000
O7 O 0.90369 0.50439 0.15603 1.00000
O8 O 0.09631 0.00439 0.34397 1.00000
O9 O 0.73761 0.42621 0.79567 1.00000
O10 O 0.26239 0.92621 0.70433 1.00000
O11 O 0.26239 0.57379 0.20433 1.00000
O12 O 0.73761 0.07379 0.29567 1.00000
O13 O 0.94391 0.53943 0.63065 1.00000
O14 O 0.05609 0.03943 0.86935 1.00000
O15 O 0.05609 0.46057 0.36935 1.00000
O16 O 0.94391 0.96057 0.13065 1.00000
O17 O 0.38382 0.47840 0.61494 1.00000
O18 O 0.61618 0.97840 0.88506 1.00000
O19 O 0.61618 0.52160 0.38506 1.00000
O20 O 0.38382 0.02160 0.11494 1.00000
O21 O 0.42462 0.30210 0.91285 1.00000
O22 O 0.57538 0.80210 0.58715 1.00000
O23 O 0.57538 0.69790 0.08715 1.00000
O24 O 0.42462 0.19790 0.41285 1.00000
F1 F 0.44134 0.66714 0.81884 1.00000
F2 F 0.55866 0.16714 0.68116 1.00000
F3 F 0.55866 0.33286 0.18116 1.00000
F4 F 0.44134 0.83286 0.31884 1.00000
