Ba4TiAl3P4(O5F)4
Alexandria ALEXAlex-ID: agm003243259 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D4E4F20_0_spg2
Ba5P3O12F TiO4 BaAlP(O2F)2 TiO2 Al2O3 AlPO4
2021-12-17 15:46:44.926586
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243259).
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 agm003243259
data_agm003243259
_cell_length_a 5.25545
_cell_length_b 7.06240
_cell_length_c 12.91660
_cell_angle_alpha 90.04789
_cell_angle_beta 90.21031
_cell_angle_gamma 101.91078
_cell_volume 469.08883
_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 0.95154 0.80923 0.80385 1.00000
Ba2 Ba 0.45454 0.30821 0.69795 1.00000
Ba3 Ba 0.04846 0.19077 0.19615 1.00000
Ba4 Ba 0.54546 0.69179 0.30205 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.50000 0.00000 0.00000 1.00000
Al2 Al 0.00000 0.50000 0.50000 1.00000
Al3 Al 0.50000 0.50000 0.00000 1.00000
P1 P 0.42864 0.79927 0.61351 1.00000
P2 P 0.93070 0.30283 0.89177 1.00000
P3 P 0.57136 0.20073 0.38649 1.00000
P4 P 0.06930 0.69717 0.10823 1.00000
O1 O 0.73307 0.44200 0.88727 1.00000
O2 O 0.22794 0.93736 0.61818 1.00000
O3 O 0.26693 0.55800 0.11273 1.00000
O4 O 0.77206 0.06264 0.38182 1.00000
O5 O 0.57860 0.75976 0.95847 1.00000
O6 O 0.07594 0.26253 0.54352 1.00000
O7 O 0.42140 0.24024 0.04153 1.00000
O8 O 0.92406 0.73747 0.45648 1.00000
O9 O 0.69501 0.93824 0.59346 1.00000
O10 O 0.20692 0.42910 0.91294 1.00000
O11 O 0.30499 0.06176 0.40654 1.00000
O12 O 0.79308 0.57090 0.08706 1.00000
O13 O 0.84867 0.15188 0.97996 1.00000
O14 O 0.35072 0.65001 0.52508 1.00000
O15 O 0.15133 0.84812 0.02004 1.00000
O16 O 0.64928 0.34999 0.47492 1.00000
O17 O 0.43615 0.70040 0.71846 1.00000
O18 O 0.93598 0.20225 0.78689 1.00000
O19 O 0.56385 0.29960 0.28154 1.00000
O20 O 0.06402 0.79775 0.21311 1.00000
F1 F 0.89729 0.54123 0.63299 1.00000
F2 F 0.40559 0.03560 0.86626 1.00000
F3 F 0.10271 0.45877 0.36701 1.00000
F4 F 0.59441 0.96440 0.13374 1.00000
