Ti2AlHO4
Alexandria ALEXAlex-ID: agm073033738 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_1520_spg74
TiH2 Al2O3 Ti3O5
2024-10-29 02:18:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033738).
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 agm073033738
data_agm073033738
_cell_length_a 5.94453
_cell_length_b 5.94453
_cell_length_c 5.94453
_cell_angle_alpha 122.37837
_cell_angle_beta 117.69916
_cell_angle_gamma 89.98069
_cell_volume 148.14115
_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
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.00000 0.50000 0.00000 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.50000 0.00000 0.00000 1.00000
H1 H 0.88426 0.63426 0.25000 1.00000
H2 H 0.11574 0.36574 0.75000 1.00000
O1 O 0.28648 0.24914 0.03734 1.00000
O2 O 0.71352 0.75086 0.96266 1.00000
O3 O 0.71180 0.24914 0.46266 1.00000
O4 O 0.28820 0.75086 0.53734 1.00000
O5 O 0.72400 0.71360 0.48959 1.00000
O6 O 0.27600 0.28640 0.51041 1.00000
O7 O 0.72400 0.23441 0.01041 1.00000
O8 O 0.27600 0.76559 0.98959 1.00000
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