Pa3Ga7Cu4
Alexandria ALEXAlex-ID: agm008457776 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_81_spg12
Pa(GaCu)2 PaGa3
2024-03-11 22:56:49.771209
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008457776).
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 agm008457776
data_agm008457776
_cell_length_a 8.09940
_cell_length_b 8.09940
_cell_length_c 9.26901
_cell_angle_alpha 55.12557
_cell_angle_beta 55.12557
_cell_angle_gamma 30.27370
_cell_volume 246.97530
_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
Pa1 Pa 0.68433 0.68433 0.82011 1.00000
Pa2 Pa 0.31567 0.31567 0.17989 1.00000
Pa3 Pa 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.66783 0.66783 0.20370 1.00000
Ga2 Ga 0.49941 0.49941 0.78251 1.00000
Ga3 Ga 0.15662 0.15662 0.61011 1.00000
Ga4 Ga 0.33217 0.33217 0.79630 1.00000
Ga5 Ga 0.84338 0.84338 0.38989 1.00000
Ga6 Ga 0.00000 0.00000 0.00000 1.00000
Ga7 Ga 0.50059 0.50059 0.21749 1.00000
Cu1 Cu 0.34281 0.34281 0.52742 1.00000
Cu2 Cu 0.65719 0.65719 0.47258 1.00000
Cu3 Cu 0.14268 0.14268 0.08695 1.00000
Cu4 Cu 0.85732 0.85732 0.91305 1.00000
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