CaPuGa4
Alexandria ALEXAlex-ID: agm005782016 · Space group: Pmmm (#47)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2618_spg47
CaGa2 PuGa2
2023-07-27 09:02:52.476815
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005782016).
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 agm005782016
data_agm005782016
_cell_length_a 3.53767
_cell_length_b 4.52328
_cell_length_c 7.88806
_cell_angle_alpha 90.00019
_cell_angle_beta 89.99946
_cell_angle_gamma 89.99932
_cell_volume 126.22393
_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 0.99855 0.99729 0.49814 1.00000
Pu1 Pu 0.99849 0.49729 0.99814 1.00000
Ga1 Ga 0.49862 0.99728 0.16385 1.00000
Ga2 Ga 0.49856 0.99730 0.83243 1.00000
Ga3 Ga 0.49870 0.49729 0.66428 1.00000
Ga4 Ga 0.49861 0.49728 0.33200 1.00000
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