TiAs
Alexandria ALEXAlex-ID: agm002190853 · Space group: I4_1md (#109)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_128_spg109
TiAs
2018-05-18 00:15:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190853).
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 agm002190853
data_agm002190853
_cell_length_a 3.43176
_cell_length_b 3.43176
_cell_length_c 6.41141
_cell_angle_alpha 105.52324
_cell_angle_beta 105.52324
_cell_angle_gamma 90.00000
_cell_volume 69.89004
_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 0.16572 0.66572 0.33144 1.00000
As2 As 0.41572 0.41572 0.83144 1.00000
Ti1 Ti 0.75128 0.25128 0.50256 1.00000
Ti2 Ti 0.00128 0.00128 0.00256 1.00000
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