CrGa3
Alexandria ALEXAlex-ID: agm002145359 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_3_spg194
Cr3Ga CrGa4
2018-05-28 14:46:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145359).
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 agm002145359
data_agm002145359
_cell_length_a 4.99093
_cell_length_b 5.35117
_cell_length_c 5.35117
_cell_angle_alpha 120.00206
_cell_angle_beta 90.00031
_cell_angle_gamma 90.00001
_cell_volume 123.76594
_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
Cr1 Cr 0.25000 0.66667 0.33333 1.00000
Cr2 Cr 0.75000 0.33333 0.66667 1.00000
Ga1 Ga 0.75000 0.83076 0.16924 1.00000
Ga2 Ga 0.75000 0.33849 0.16925 1.00000
Ga3 Ga 0.75000 0.83075 0.66152 1.00000
Ga4 Ga 0.25000 0.16924 0.83076 1.00000
Ga5 Ga 0.25000 0.66151 0.83075 1.00000
Ga6 Ga 0.25000 0.16925 0.33848 1.00000
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