TiNbGa3
Alexandria ALEXAlex-ID: agm003705014 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4881_spg15
Nb5Ga13 TiGa2 Nb3Ga2
2022-05-02 02:16:59.320967
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003705014).
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 agm003705014
data_agm003705014
_cell_length_a 7.05564
_cell_length_b 6.89086
_cell_length_c 6.89084
_cell_angle_alpha 89.17708
_cell_angle_beta 90.00017
_cell_angle_gamma 90.00031
_cell_volume 334.99429
_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 0.24999 0.83490 0.16510 1.00000
Ti2 Ti 0.75001 0.16510 0.83490 1.00000
Ti3 Ti 0.24999 0.33491 0.66509 1.00000
Ti4 Ti 0.75001 0.66509 0.33491 1.00000
Nb1 Nb 0.91059 0.65978 0.84023 1.00000
Nb2 Nb 0.58941 0.15977 0.34021 1.00000
Nb3 Nb 0.08941 0.34022 0.15977 1.00000
Nb4 Nb 0.41059 0.84023 0.65979 1.00000
Ga1 Ga 0.59710 0.83123 0.01726 1.00000
Ga2 Ga 0.90290 0.98275 0.16878 1.00000
Ga3 Ga 0.40290 0.16877 0.98274 1.00000
Ga4 Ga 0.09710 0.01725 0.83122 1.00000
Ga5 Ga 0.71030 0.42681 0.07320 1.00000
Ga6 Ga 0.78969 0.92680 0.57319 1.00000
Ga7 Ga 0.28970 0.57319 0.92680 1.00000
Ga8 Ga 0.21031 0.07320 0.42681 1.00000
Ga9 Ga 0.59710 0.48277 0.66877 1.00000
Ga10 Ga 0.90290 0.33121 0.51722 1.00000
Ga11 Ga 0.40290 0.51723 0.33123 1.00000
Ga12 Ga 0.09710 0.66879 0.48278 1.00000
