Pr2Sn2Hg3
Alexandria ALEXAlex-ID: agm010066751 · 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
A2B2C3_195_spg12
PrSnHg PrSnHg2
2024-04-06 14:59:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010066751).
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 agm010066751
data_agm010066751
_cell_length_a 6.14688
_cell_length_b 6.14688
_cell_length_c 7.11836
_cell_angle_alpha 94.43451
_cell_angle_beta 94.43451
_cell_angle_gamma 46.27106
_cell_volume 193.66800
_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 0.62057 0.62057 0.22205 1.00000
Pr2 Pr 0.37943 0.37943 0.77795 1.00000
Sn1 Sn 0.10144 0.10144 0.89360 1.00000
Sn2 Sn 0.89856 0.89856 0.10640 1.00000
Hg1 Hg 0.31023 0.31023 0.32885 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
Hg3 Hg 0.68977 0.68977 0.67115 1.00000
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