Th6CoPt2S3
Alexandria ALEXAlex-ID: agm004598103 · 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_28_spg12
ThS ThCo ThPt
2022-06-29 22:44:00.784170
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598103).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004598103
data_agm004598103
_cell_length_a 4.06856
_cell_length_b 8.48124
_cell_length_c 9.35112
_cell_angle_alpha 105.98072
_cell_angle_beta 102.56483
_cell_angle_gamma 90.00000
_cell_volume 302.15741
_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 0.34277 0.91603 0.68554 1.00000
Th2 Th 0.66647 0.58638 0.33294 1.00000
Th3 Th 0.65723 0.08397 0.31446 1.00000
Th4 Th 0.00059 0.23178 0.00118 1.00000
Th5 Th 0.99941 0.76822 0.99882 1.00000
Th6 Th 0.33353 0.41362 0.66706 1.00000
Co1 Co 0.50000 0.00000 0.00000 1.00000
Pt1 Pt 0.83277 0.66172 0.66553 1.00000
Pt2 Pt 0.16723 0.33828 0.33447 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.83081 0.16165 0.66162 1.00000
S3 S 0.16919 0.83835 0.33838 1.00000
获取直接链接