Th6HgC3Se2
Alexandria ALEXAlex-ID: agm004604657 · 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
AB2C3D6_196_spg12
Th2CSe Th2HgC
2022-06-26 18:54:27.495552
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004604657).
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 agm004604657
data_agm004604657
_cell_length_a 3.84867
_cell_length_b 8.53123
_cell_length_c 9.35677
_cell_angle_alpha 110.80332
_cell_angle_beta 101.86829
_cell_angle_gamma 90.00000
_cell_volume 280.15362
_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
Th1 Th 0.32017 0.94936 0.64034 1.00000
Th2 Th 0.65728 0.60588 0.31455 1.00000
Th3 Th 0.67983 0.05064 0.35966 1.00000
Th4 Th 0.98511 0.28783 0.97022 1.00000
Th5 Th 0.01489 0.71217 0.02978 1.00000
Th6 Th 0.34272 0.39412 0.68545 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
C2 C 0.83142 0.17236 0.66284 1.00000
C3 C 0.16858 0.82764 0.33716 1.00000
Se1 Se 0.83618 0.67431 0.67236 1.00000
Se2 Se 0.16382 0.32569 0.32764 1.00000
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