Cs2UHgS5
Alexandria ALEXAlex-ID: agm005159835 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
Cs2US4 HgS
2023-01-19 13:53:37.834806
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159835).
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 agm005159835
data_agm005159835
_cell_length_a 4.09591
_cell_length_b 10.62059
_cell_length_c 14.43799
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.11792
_cell_volume 616.28006
_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
Cs1 Cs 0.87257 0.74515 0.81100 1.00000
Cs2 Cs 0.11851 0.23701 0.69029 1.00000
Cs3 Cs 0.12743 0.25485 0.31100 1.00000
Cs4 Cs 0.88149 0.76299 0.19029 1.00000
U1 U 0.79090 0.58180 0.51450 1.00000
U2 U 0.20910 0.41820 0.01450 1.00000
Hg1 Hg 0.56113 0.12227 0.93852 1.00000
Hg2 Hg 0.43887 0.87773 0.43852 1.00000
S1 S 0.32506 0.65012 0.00345 1.00000
S2 S 0.70213 0.40426 0.89727 1.00000
S3 S 0.50573 0.01145 0.79482 1.00000
S4 S 0.28649 0.57298 0.62816 1.00000
S5 S 0.91376 0.82753 0.54595 1.00000
S6 S 0.67494 0.34988 0.50345 1.00000
S7 S 0.29787 0.59574 0.39727 1.00000
S8 S 0.49427 0.98855 0.29482 1.00000
S9 S 0.71351 0.42702 0.12816 1.00000
S10 S 0.08624 0.17247 0.04595 1.00000
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