CaAc3Os
Alexandria ALEXAlex-ID: agm017666399 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_314_spg9
Ac3Os Ca
2024-11-09 13:51:36.163888
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017666399).
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 agm017666399
data_agm017666399
_cell_length_a 7.97010
_cell_length_b 7.97010
_cell_length_c 7.97010
_cell_angle_alpha 110.31756
_cell_angle_beta 112.39011
_cell_angle_gamma 105.77534
_cell_volume 388.39285
_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 0.03526 0.82694 0.70832 1.00000
Ca2 Ca 0.11862 0.32694 0.29168 1.00000
Ac1 Ac 0.57959 0.24505 0.25550 1.00000
Ac2 Ac 0.57959 0.82408 0.83454 1.00000
Ac3 Ac 0.98955 0.74505 0.16546 1.00000
Ac4 Ac 0.44881 0.23664 0.71216 1.00000
Ac5 Ac 0.98955 0.32408 0.74450 1.00000
Ac6 Ac 0.52448 0.73664 0.28784 1.00000
Os1 Os 0.85053 0.02557 0.32496 1.00000
Os2 Os 0.70061 0.52557 0.67504 1.00000
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