PaCdGe2
Alexandria ALEXAlex-ID: agm005683496 · 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
ABC2_52_spg139
Cd PaGe2
2023-07-12 02:30:03.617178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683496).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005683496
data_agm005683496
_cell_length_a 4.21227
_cell_length_b 4.21227
_cell_length_c 10.05639
_cell_angle_alpha 102.08911
_cell_angle_beta 102.08911
_cell_angle_gamma 90.00000
_cell_volume 170.42697
_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 0.10614 0.10614 0.21228 1.00000
Pa2 Pa 0.89386 0.89386 0.78772 1.00000
Cd1 Cd 0.75000 0.25000 0.50000 1.00000
Cd2 Cd 0.25000 0.75000 0.50000 1.00000
Ge1 Ge 0.36470 0.36470 0.72940 1.00000
Ge2 Ge 0.63530 0.63530 0.27060 1.00000
Ge3 Ge 0.50000 0.00000 0.00000 1.00000
Ge4 Ge 0.00000 0.50000 0.00000 1.00000
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