Ti5Al4In
Alexandria ALEXAlex-ID: agm003658851 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
TiAl Ti2AlIn
2022-04-06 03:41:37.437987
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658851).
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 agm003658851
data_agm003658851
_cell_length_a 5.54586
_cell_length_b 6.40050
_cell_length_c 6.40050
_cell_angle_alpha 79.18178
_cell_angle_beta 64.32689
_cell_angle_gamma 64.32689
_cell_volume 184.55087
_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 0.87834 0.40543 0.73316 1.00000
Ti2 Ti 0.28377 0.73316 0.59457 1.00000
Ti3 Ti 0.61150 0.26684 0.40543 1.00000
Ti4 Ti 0.01693 0.59457 0.26684 1.00000
Ti5 Ti 0.70750 0.00000 0.00000 1.00000
Al1 Al 0.34564 0.36735 0.85939 1.00000
Al2 Al 0.71299 0.85939 0.63265 1.00000
Al3 Al 0.20504 0.14061 0.36735 1.00000
Al4 Al 0.57239 0.63265 0.14061 1.00000
In1 In 0.17619 1.00000 1.00000 1.00000
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