CdCu4Sn2HgS8
Alexandria ALEXAlex-ID: agm010346637 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E8_33_spg5
Cu3SnS4 SnS2 CdS Hg HgS
2024-05-15 18:25:15.505321
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010346637).
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 agm010346637
data_agm010346637
_cell_length_a 6.87535
_cell_length_b 6.87535
_cell_length_c 7.88881
_cell_angle_alpha 89.99305
_cell_angle_beta 89.99305
_cell_angle_gamma 109.97976
_cell_volume 350.46323
_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
Cd1 Cd 0.50023 0.49977 0.00000 1.00000
Cu1 Cu 0.00045 0.99955 0.00000 1.00000
Cu2 Cu 0.49959 0.50041 0.50000 1.00000
Cu3 Cu 0.50012 0.00035 0.75198 1.00000
Cu4 Cu 0.99965 0.49988 0.24802 1.00000
Sn1 Sn 0.49943 0.99947 0.25080 1.00000
Sn2 Sn 0.00053 0.50057 0.74920 1.00000
Hg1 Hg 0.99961 0.00039 0.50000 1.00000
S1 S 0.61677 0.36128 0.73056 1.00000
S2 S 0.11588 0.85898 0.22793 1.00000
S3 S 0.14102 0.88412 0.77207 1.00000
S4 S 0.63872 0.38323 0.26944 1.00000
S5 S 0.59889 0.85677 0.51333 1.00000
S6 S 0.10333 0.35745 0.01005 1.00000
S7 S 0.64255 0.89667 0.98995 1.00000
S8 S 0.14323 0.40111 0.48667 1.00000
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