CaHoTiAlO6
Alexandria ALEXAlex-ID: agm011340503 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_2_spg8
Ho2O3 CaTiO3 Ho3Al5O12
2024-10-28 14:12:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011340503).
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
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# CIF generated by HEAS from Alexandria entry agm011340503
data_agm011340503
_cell_length_a 5.35183
_cell_length_b 5.35183
_cell_length_c 5.36651
_cell_angle_alpha 60.13853
_cell_angle_beta 119.86147
_cell_angle_gamma 119.87934
_cell_volume 109.01444
_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
Ca1 Ca 0.49966 0.50034 0.51101 1.00000
Ho1 Ho 0.99773 0.00227 0.97789 1.00000
Ti1 Ti 0.74654 0.25346 0.24778 1.00000
Al1 Al 0.24916 0.75084 0.74914 1.00000
O1 O 0.04717 0.44554 0.56473 1.00000
O2 O 0.00296 0.99704 0.40208 1.00000
O3 O 0.96055 0.56074 0.95506 1.00000
O4 O 0.43926 0.03945 0.95506 1.00000
O5 O 0.49799 0.50201 0.08118 1.00000
O6 O 0.55446 0.95283 0.56473 1.00000
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