CoPt3S8
Alexandria ALEXAlex-ID: agm071471209 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_21_spg212
PtS2 CoS2
2024-09-10 16:06:14.175994
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071471209).
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 agm071471209
data_agm071471209
_cell_length_a 9.93014
_cell_length_b 9.93014
_cell_length_c 9.93014
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 979.18805
_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
Co1 Co 0.12500 0.12500 0.12500 1.00000
Co2 Co 0.37500 0.87500 0.62500 1.00000
Co3 Co 0.87500 0.62500 0.37500 1.00000
Co4 Co 0.62500 0.37500 0.87500 1.00000
Pt1 Pt 0.62500 0.86732 0.38268 1.00000
Pt2 Pt 0.87500 0.13268 0.88268 1.00000
Pt3 Pt 0.37500 0.36732 0.11732 1.00000
Pt4 Pt 0.12500 0.63268 0.61732 1.00000
Pt5 Pt 0.38268 0.62500 0.86732 1.00000
Pt6 Pt 0.88268 0.87500 0.13268 1.00000
Pt7 Pt 0.11732 0.37500 0.36732 1.00000
Pt8 Pt 0.61732 0.12500 0.63268 1.00000
Pt9 Pt 0.86732 0.38268 0.62500 1.00000
Pt10 Pt 0.13268 0.88268 0.87500 1.00000
Pt11 Pt 0.36732 0.11732 0.37500 1.00000
Pt12 Pt 0.63268 0.61732 0.12500 1.00000
S1 S 0.38335 0.87827 0.39698 1.00000
S2 S 0.11665 0.12173 0.89698 1.00000
S3 S 0.61665 0.37827 0.10302 1.00000
S4 S 0.88335 0.62173 0.60302 1.00000
S5 S 0.39698 0.38335 0.87827 1.00000
S6 S 0.89698 0.11665 0.12173 1.00000
S7 S 0.10302 0.61665 0.37827 1.00000
S8 S 0.60302 0.88335 0.62173 1.00000
S9 S 0.87827 0.39698 0.38335 1.00000
S10 S 0.12173 0.89698 0.11665 1.00000
S11 S 0.37827 0.10302 0.61665 1.00000
S12 S 0.62173 0.60302 0.88335 1.00000
S13 S 0.12827 0.13335 0.35302 1.00000
S14 S 0.37173 0.86665 0.85302 1.00000
S15 S 0.62827 0.36665 0.64698 1.00000
S16 S 0.87173 0.63335 0.14698 1.00000
S17 S 0.63335 0.14698 0.87173 1.00000
S18 S 0.36665 0.64698 0.62827 1.00000
S19 S 0.86665 0.85302 0.37173 1.00000
S20 S 0.13335 0.35302 0.12827 1.00000
S21 S 0.64698 0.62827 0.36665 1.00000
S22 S 0.14698 0.87173 0.63335 1.00000
S23 S 0.35302 0.12827 0.13335 1.00000
S24 S 0.85302 0.37173 0.86665 1.00000
S25 S 0.89129 0.89129 0.89129 1.00000
S26 S 0.60871 0.10871 0.39129 1.00000
S27 S 0.10871 0.39129 0.60871 1.00000
S28 S 0.39129 0.60871 0.10871 1.00000
S29 S 0.14129 0.64129 0.85871 1.00000
S30 S 0.35871 0.35871 0.35871 1.00000
S31 S 0.64129 0.85871 0.14129 1.00000
S32 S 0.85871 0.14129 0.64129 1.00000
