TiNb4Ga5
Alexandria ALEXAlex-ID: agm003658825 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
Nb5Ga13 TiGa2 Nb3Ga2
2022-04-08 06:17:01.859263
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658825).
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 agm003658825
data_agm003658825
_cell_length_a 5.25384
_cell_length_b 6.43047
_cell_length_c 6.43047
_cell_angle_alpha 80.39346
_cell_angle_beta 65.88867
_cell_angle_gamma 65.88867
_cell_volume 180.99631
_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 0.00081 1.00000 1.00000 1.00000
Nb1 Nb 0.40283 0.39978 0.79672 1.00000
Nb2 Nb 0.80261 0.79672 0.60022 1.00000
Nb3 Nb 0.19956 0.20328 0.39978 1.00000
Nb4 Nb 0.59934 0.60022 0.20328 1.00000
Ga1 Ga 0.90085 0.39635 0.80412 1.00000
Ga2 Ga 0.29720 0.80412 0.60365 1.00000
Ga3 Ga 0.70496 0.19588 0.39635 1.00000
Ga4 Ga 0.10131 0.60365 0.19588 1.00000
Ga5 Ga 0.50083 0.00000 0.00000 1.00000
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