Pa5(CoS)2
Alexandria ALEXAlex-ID: agm009980908 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_408_spg64
PaCo Pa PaS
2024-03-08 06:24:15.453809
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009980908).
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 agm009980908
data_agm009980908
_cell_length_a 7.99688
_cell_length_b 7.99688
_cell_length_c 6.61007
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 121.20891
_cell_volume 361.54149
_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
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
Pa2 Pa 0.50000 0.50000 0.00000 1.00000
Pa3 Pa 0.81859 0.53828 0.65007 1.00000
Pa4 Pa 0.46172 0.18141 0.34993 1.00000
Pa5 Pa 0.96172 0.68141 0.15007 1.00000
Pa6 Pa 0.31859 0.03828 0.84993 1.00000
Pa7 Pa 0.18141 0.46172 0.34993 1.00000
Pa8 Pa 0.53828 0.81859 0.65007 1.00000
Pa9 Pa 0.03828 0.31859 0.84993 1.00000
Pa10 Pa 0.68141 0.96172 0.15007 1.00000
Co1 Co 0.89359 0.89359 0.84798 1.00000
Co2 Co 0.10641 0.10641 0.15202 1.00000
Co3 Co 0.60641 0.60641 0.34798 1.00000
Co4 Co 0.39359 0.39359 0.65202 1.00000
S1 S 0.19840 0.80160 0.50000 1.00000
S2 S 0.69840 0.30160 0.00000 1.00000
S3 S 0.80160 0.19840 0.50000 1.00000
S4 S 0.30160 0.69840 0.00000 1.00000
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