Ti5Ga4N
Alexandria ALEXAlex-ID: agm003658834 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
Ti2GaN TiGa
2022-04-07 15:48:40.880145
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658834).
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 agm003658834
data_agm003658834
_cell_length_a 4.78523
_cell_length_b 6.15876
_cell_length_c 6.15876
_cell_angle_alpha 81.31951
_cell_angle_beta 67.13944
_cell_angle_gamma 67.13944
_cell_volume 154.11179
_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 0.86692 0.34611 0.92208 1.00000
Ti2 Ti 0.21303 0.92208 0.65389 1.00000
Ti3 Ti 0.78900 0.07792 0.34611 1.00000
Ti4 Ti 0.13511 0.65389 0.07792 1.00000
Ti5 Ti 0.50120 0.00000 0.00000 1.00000
Ga1 Ga 0.45439 0.39497 0.69829 1.00000
Ga2 Ga 0.84936 0.69829 0.60503 1.00000
Ga3 Ga 0.15268 0.30171 0.39497 1.00000
Ga4 Ga 0.54765 0.60503 0.30171 1.00000
N1 N 0.00097 1.00000 1.00000 1.00000
Get direct link