CaGa3Ge
Alexandria ALEXAlex-ID: agm005805589 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6552_spg8
CaGaGe CaGa4 Ge
2023-07-03 01:56:13.810985
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805589).
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 agm005805589
data_agm005805589
_cell_length_a 4.33401
_cell_length_b 4.33352
_cell_length_c 5.99626
_cell_angle_alpha 77.05464
_cell_angle_beta 77.06271
_cell_angle_gamma 84.99548
_cell_volume 106.88901
_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 0.39274 0.19616 0.90454 1.00000
Ga1 Ga 0.63324 0.99099 0.39701 1.00000
Ga2 Ga 0.18732 0.43627 0.39719 1.00000
Ga3 Ga 0.78668 0.59047 0.12667 1.00000
Ge1 Ge 0.00777 0.81128 0.68571 1.00000
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