BaZnGa3
Alexandria ALEXAlex-ID: agm017696908 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_274_spg63
BaZnGa3
2025-01-25 10:54:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017696908).
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 agm017696908
data_agm017696908
_cell_length_a 6.34740
_cell_length_b 6.50780
_cell_length_c 6.34473
_cell_angle_alpha 90.00000
_cell_angle_beta 119.01204
_cell_angle_gamma 90.00000
_cell_volume 229.19830
_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
Ba1 Ba 0.24922 0.25000 0.25075 1.00000
Ba2 Ba 0.75078 0.75000 0.74925 1.00000
Zn1 Zn 0.37230 0.75000 0.12714 1.00000
Zn2 Zn 0.62770 0.25000 0.87286 1.00000
Ga1 Ga 0.13136 0.75000 0.36917 1.00000
Ga2 Ga 0.86864 0.25000 0.63083 1.00000
Ga3 Ga 0.25023 0.00038 0.75025 1.00000
Ga4 Ga 0.25023 0.49962 0.75025 1.00000
Ga5 Ga 0.74977 0.50038 0.24975 1.00000
Ga6 Ga 0.74977 0.99962 0.24975 1.00000
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