PaMn4HgS8
Alexandria ALEXAlex-ID: agm004920105 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_5_spg160
MnS Pa2S5 Mn2S3 Hg
2022-07-02 16:29:32.849132
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004920105).
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
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# CIF generated by HEAS from Alexandria entry agm004920105
data_agm004920105
_cell_length_a 7.49748
_cell_length_b 7.49748
_cell_length_c 7.59721
_cell_angle_alpha 60.43330
_cell_angle_beta 60.43330
_cell_angle_gamma 60.00000
_cell_volume 303.93633
_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 0.00080 0.00080 0.99760 1.00000
Mn1 Mn 0.63279 0.63279 0.10164 1.00000
Mn2 Mn 0.99746 0.50242 0.50266 1.00000
Mn3 Mn 0.50242 0.99746 0.50266 1.00000
Mn4 Mn 0.99746 0.99746 0.50266 1.00000
Hg1 Hg 0.36047 0.36047 0.91858 1.00000
S1 S 0.24954 0.77810 0.72283 1.00000
S2 S 0.77810 0.24954 0.72283 1.00000
S3 S 0.24954 0.24954 0.72283 1.00000
S4 S 0.22883 0.22883 0.31352 1.00000
S5 S 0.75080 0.23797 0.26042 1.00000
S6 S 0.23797 0.75080 0.26042 1.00000
S7 S 0.75080 0.75080 0.26042 1.00000
S8 S 0.76302 0.76302 0.71093 1.00000
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