PmSn2Ge2Pd7
Alexandria ALEXAlex-ID: agm004590280 · 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
AB2C2D7_153_spg12
SnPd2 PmGe2Pd3
2022-06-25 12:24:42.257481
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004590280).
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 agm004590280
data_agm004590280
_cell_length_a 4.04985
_cell_length_b 4.04985
_cell_length_c 14.17557
_cell_angle_alpha 81.59353
_cell_angle_beta 81.59353
_cell_angle_gamma 89.94791
_cell_volume 227.47860
_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
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.81363 0.81363 0.36497 1.00000
Sn2 Sn 0.18637 0.18637 0.63503 1.00000
Ge1 Ge 0.63576 0.63576 0.73450 1.00000
Ge2 Ge 0.36424 0.36424 0.26550 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.27739 0.27739 0.44310 1.00000
Pd3 Pd 0.72261 0.72261 0.55690 1.00000
Pd4 Pd 0.91845 0.41819 0.15927 1.00000
Pd5 Pd 0.41819 0.91845 0.15927 1.00000
Pd6 Pd 0.58181 0.08155 0.84073 1.00000
Pd7 Pd 0.08155 0.58181 0.84073 1.00000
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