Sm6HgGe2
Alexandria ALEXAlex-ID: agm005694773 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_730_spg71
Sm5Ge3 Sm2Hg Sm
2023-07-07 06:40:43.787725
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694773).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005694773
data_agm005694773
_cell_length_a 8.74462
_cell_length_b 8.74462
_cell_length_c 8.74462
_cell_angle_alpha 106.76055
_cell_angle_beta 110.47249
_cell_angle_gamma 111.21506
_cell_volume 513.87445
_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
Sm1 Sm 0.44920 0.27188 0.17731 1.00000
Sm2 Sm 0.55080 0.72812 0.82269 1.00000
Sm3 Sm 0.90543 0.72812 0.17731 1.00000
Sm4 Sm 0.09457 0.27188 0.82269 1.00000
Sm5 Sm 0.19802 0.74840 0.94642 1.00000
Sm6 Sm 0.80198 0.25160 0.05358 1.00000
Sm7 Sm 0.80198 0.74840 0.55039 1.00000
Sm8 Sm 0.19802 0.25160 0.44961 1.00000
Sm9 Sm 0.29592 0.96837 0.67245 1.00000
Sm10 Sm 0.70408 0.03163 0.32755 1.00000
Sm11 Sm 0.70408 0.37654 0.67245 1.00000
Sm12 Sm 0.29592 0.62346 0.32755 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Ge1 Ge 0.50000 0.37873 0.87873 1.00000
Ge2 Ge 0.50000 0.62127 0.12127 1.00000
Ge3 Ge 0.34876 0.00000 0.34876 1.00000
Ge4 Ge 0.65124 1.00000 0.65124 1.00000
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