TiAs2
Alexandria ALEXAlex-ID: agm002190858 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_132_spg62
TiAs2
2023-03-27 05:17:22.861838
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190858).
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 agm002190858
data_agm002190858
_cell_length_a 3.57648
_cell_length_b 6.63840
_cell_length_c 8.62894
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 204.86892
_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 0.25000 0.42920 0.35525 1.00000
As2 As 0.75000 0.57080 0.64475 1.00000
As3 As 0.25000 0.92920 0.14475 1.00000
As4 As 0.75000 0.07080 0.85525 1.00000
As5 As 0.75000 0.12875 0.45627 1.00000
As6 As 0.25000 0.87125 0.54373 1.00000
As7 As 0.75000 0.62875 0.04373 1.00000
As8 As 0.25000 0.37125 0.95627 1.00000
Ti1 Ti 0.25000 0.26191 0.66319 1.00000
Ti2 Ti 0.75000 0.73809 0.33681 1.00000
Ti3 Ti 0.25000 0.76191 0.83681 1.00000
Ti4 Ti 0.75000 0.23809 0.16319 1.00000
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