Ac3GaSe2
Alexandria ALEXAlex-ID: agm013797152 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1839_spg74
AcGa Ac4GaSe3
2025-04-15 05:42:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013797152).
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}
}
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# CIF generated by HEAS from Alexandria entry agm013797152
data_agm013797152
_cell_length_a 7.85722
_cell_length_b 7.85722
_cell_length_c 7.85517
_cell_angle_alpha 80.20085
_cell_angle_beta 99.79915
_cell_angle_gamma 60.40192
_cell_volume 396.79806
_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
Ac1 Ac 0.17006 0.66492 0.50127 1.00000
Ac2 Ac 0.33508 0.82994 0.00127 1.00000
Ac3 Ac 0.50000 0.00000 0.50000 1.00000
Ac4 Ac 0.82994 0.33508 0.49873 1.00000
Ac5 Ac 0.00000 0.50000 0.00000 1.00000
Ac6 Ac 0.66492 0.17006 0.99873 1.00000
Ga1 Ga 0.58669 0.58669 0.75000 1.00000
Ga2 Ga 0.41331 0.41331 0.25000 1.00000
Se1 Se 0.91711 0.91711 0.75000 1.00000
Se2 Se 0.24762 0.24762 0.75000 1.00000
Se3 Se 0.08289 0.08289 0.25000 1.00000
Se4 Se 0.75238 0.75238 0.25000 1.00000
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