Zr3NbGa3
Alexandria ALEXAlex-ID: agm003545127 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_296_spg12
Zr3Nb2Ga3 ZrGa
2022-03-24 16:45:49.750268
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545127).
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 agm003545127
data_agm003545127
_cell_length_a 5.72207
_cell_length_b 5.72207
_cell_length_c 8.79089
_cell_angle_alpha 90.45267
_cell_angle_beta 90.45267
_cell_angle_gamma 105.48689
_cell_volume 277.35754
_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
Zr1 Zr 0.55973 0.55973 0.31491 1.00000
Zr2 Zr 0.18388 0.81612 0.50000 1.00000
Zr3 Zr 0.81612 0.18388 0.50000 1.00000
Zr4 Zr 0.24967 0.75033 0.00000 1.00000
Zr5 Zr 0.75033 0.24967 0.00000 1.00000
Zr6 Zr 0.44027 0.44027 0.68509 1.00000
Nb1 Nb 0.73731 0.73731 0.98163 1.00000
Nb2 Nb 0.26269 0.26269 0.01837 1.00000
Ga1 Ga 0.97076 0.97076 0.23478 1.00000
Ga2 Ga 0.96298 0.52130 0.74489 1.00000
Ga3 Ga 0.52130 0.96298 0.74489 1.00000
Ga4 Ga 0.03702 0.47870 0.25511 1.00000
Ga5 Ga 0.47870 0.03702 0.25511 1.00000
Ga6 Ga 0.02924 0.02924 0.76522 1.00000
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