Ti5As4
Alexandria ALEXAlex-ID: agm002190830 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_8_spg87
TiAs Ti4As3
2018-06-10 09:26:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190830).
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 agm002190830
data_agm002190830
_cell_length_a 3.51283
_cell_length_b 7.24694
_cell_length_c 7.24605
_cell_angle_alpha 86.64084
_cell_angle_beta 75.97198
_cell_angle_gamma 75.97375
_cell_volume 173.62762
_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
As1 As 0.92986 0.32852 0.81175 1.00000
As2 As 0.25843 0.81171 0.67142 1.00000
As3 As 0.74157 0.18829 0.32858 1.00000
As4 As 0.07014 0.67148 0.18825 1.00000
Ti1 Ti 0.70346 0.67995 0.91313 1.00000
Ti2 Ti 0.38339 0.91323 0.31999 1.00000
Ti3 Ti 0.61661 0.08677 0.68001 1.00000
Ti4 Ti 0.29654 0.32005 0.08687 1.00000
Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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