AcPaTi2O8
Alexandria ALEXAlex-ID: agm004886547 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_5_spg82
AcPaO4 TiO2
2023-01-06 22:20:38.970653
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004886547).
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 agm004886547
data_agm004886547
_cell_length_a 5.26949
_cell_length_b 5.26949
_cell_length_c 6.91482
_cell_angle_alpha 112.39742
_cell_angle_beta 112.39742
_cell_angle_gamma 90.00000
_cell_volume 161.74674
_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
Ac1 Ac 0.75000 0.25000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
O1 O 0.74766 0.83312 0.14313 1.00000
O2 O 0.39546 0.31001 0.14313 1.00000
O3 O 0.59449 0.69837 0.67834 1.00000
O4 O 0.08385 0.97997 0.67834 1.00000
O5 O 0.02003 0.40551 0.32166 1.00000
O6 O 0.30163 0.91615 0.32166 1.00000
O7 O 0.16688 0.60454 0.85687 1.00000
O8 O 0.68999 0.25234 0.85687 1.00000
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