Pr3Hg3Au
Alexandria ALEXAlex-ID: agm005966415 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_599_spg44
Pr3Hg4 Pr3Hg5 PrAu
2023-08-06 13:42:34.292191
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005966415).
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 agm005966415
data_agm005966415
_cell_length_a 4.92906
_cell_length_b 3.73115
_cell_length_c 10.95935
_cell_angle_alpha 99.80099
_cell_angle_beta 102.99576
_cell_angle_gamma 90.00001
_cell_volume 193.37123
_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
Pr1 Pr 0.31184 0.81184 0.62369 1.00000
Pr2 Pr 0.69432 0.19432 0.38864 1.00000
Pr3 Pr 0.99259 0.99259 0.98517 1.00000
Hg1 Hg 0.14802 0.64802 0.29603 1.00000
Hg2 Hg 0.85429 0.35429 0.70857 1.00000
Hg3 Hg 0.56617 0.56617 0.13234 1.00000
Au1 Au 0.43278 0.43278 0.86556 1.00000
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