PaGaSb
Alexandria ALEXAlex-ID: agm005688835 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_27_spg139
Pa3Sb4 PaGa3 PaSb2
2023-06-17 09:58:09.891326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688835).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005688835
data_agm005688835
_cell_length_a 4.39464
_cell_length_b 4.39464
_cell_length_c 8.21481
_cell_angle_alpha 105.51451
_cell_angle_beta 105.51457
_cell_angle_gamma 89.99999
_cell_volume 146.86272
_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 0.13723 0.13723 0.27446 1.00000
Pa2 Pa 0.86277 0.86277 0.72554 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.50000 0.00000 1.00000
Sb1 Sb 0.65624 0.65624 0.31248 1.00000
Sb2 Sb 0.34376 0.34376 0.68752 1.00000
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