Sb2PbAu3
Alexandria ALEXAlex-ID: agm005690167 · 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
AB2C3_846_spg12
Sb2Au PbAu2
2023-08-24 17:51:39.810752
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690167).
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 agm005690167
data_agm005690167
_cell_length_a 4.92819
_cell_length_b 6.93206
_cell_length_c 9.31866
_cell_angle_alpha 105.98251
_cell_angle_beta 105.33230
_cell_angle_gamma 90.00069
_cell_volume 294.23880
_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
Sb1 Sb 0.51836 0.79005 0.03672 1.00000
Sb2 Sb 0.48164 0.20995 0.96328 1.00000
Sb3 Sb 0.22981 0.67841 0.45961 1.00000
Sb4 Sb 0.77019 0.32159 0.54039 1.00000
Pb1 Pb 0.10892 0.19863 0.21784 1.00000
Pb2 Pb 0.89108 0.80137 0.78216 1.00000
Au1 Au 0.73621 0.89184 0.47242 1.00000
Au2 Au 0.06908 0.68101 0.13817 1.00000
Au3 Au 0.37336 0.51060 0.74673 1.00000
Au4 Au 0.62664 0.48940 0.25327 1.00000
Au5 Au 0.93092 0.31899 0.86183 1.00000
Au6 Au 0.26379 0.10816 0.52758 1.00000
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