Pa5Be2Ge5
Alexandria ALEXAlex-ID: agm005659978 · 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
A2B5C5_19_spg12
PaBeGe Pa5Ge4 PaGe2
2023-06-18 21:33:30.300047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659978).
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 agm005659978
data_agm005659978
_cell_length_a 3.89025
_cell_length_b 7.47987
_cell_length_c 8.90324
_cell_angle_alpha 92.49637
_cell_angle_beta 77.38060
_cell_angle_gamma 74.92709
_cell_volume 242.72649
_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 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.39510 0.29808 0.91171 1.00000
Pa3 Pa 0.31666 0.05425 0.31242 1.00000
Pa4 Pa 0.68334 0.94575 0.68758 1.00000
Pa5 Pa 0.60490 0.70192 0.08829 1.00000
Be1 Be 0.85107 0.53601 0.76185 1.00000
Be2 Be 0.14893 0.46399 0.23815 1.00000
Ge1 Ge 0.93810 0.75726 0.36654 1.00000
Ge2 Ge 0.25013 0.68241 0.81733 1.00000
Ge3 Ge 0.74987 0.31759 0.18267 1.00000
Ge4 Ge 0.06190 0.24274 0.63346 1.00000
Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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