CaGa3
Alexandria ALEXAlex-ID: agm010195103 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5_spg194
CaGa4 CaGa2
2025-04-06 12:33:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010195103).
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 agm010195103
data_agm010195103
_cell_length_a 6.25497
_cell_length_b 6.25497
_cell_length_c 9.70672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 328.89222
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ca3 Ca 0.66667 0.33333 0.75000 1.00000
Ca4 Ca 0.33333 0.66667 0.25000 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Ga3 Ga 0.00000 0.50000 0.00000 1.00000
Ga4 Ga 0.50000 0.00000 0.00000 1.00000
Ga5 Ga 0.50000 0.00000 0.50000 1.00000
Ga6 Ga 0.00000 0.50000 0.50000 1.00000
Ga7 Ga 0.18407 0.81593 0.75000 1.00000
Ga8 Ga 0.81593 0.18407 0.25000 1.00000
Ga9 Ga 0.63186 0.81593 0.75000 1.00000
Ga10 Ga 0.18407 0.36814 0.75000 1.00000
Ga11 Ga 0.81593 0.63186 0.25000 1.00000
Ga12 Ga 0.36814 0.18407 0.25000 1.00000
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