Pm(Mn3S4)2
Alexandria ALEXAlex-ID: agm071860183 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_61_spg2
Mn2S3 MnS Pm2S3
2024-10-07 08:42:35.750882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071860183).
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 agm071860183
data_agm071860183
_cell_length_a 6.15031
_cell_length_b 6.15031
_cell_length_c 6.15031
_cell_angle_alpha 89.12359
_cell_angle_beta 89.12359
_cell_angle_gamma 89.12359
_cell_volume 232.56280
_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
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.77517 0.58442 0.43233 1.00000
Mn2 Mn 0.58442 0.43233 0.77517 1.00000
Mn3 Mn 0.43233 0.77517 0.58442 1.00000
Mn4 Mn 0.22483 0.41558 0.56767 1.00000
Mn5 Mn 0.41558 0.56767 0.22483 1.00000
Mn6 Mn 0.56767 0.22483 0.41558 1.00000
S1 S 0.74657 0.74657 0.74657 1.00000
S2 S 0.25343 0.25343 0.25343 1.00000
S3 S 0.25810 0.62012 0.87407 1.00000
S4 S 0.62012 0.87407 0.25810 1.00000
S5 S 0.87407 0.25810 0.62012 1.00000
S6 S 0.74190 0.37988 0.12593 1.00000
S7 S 0.37988 0.12593 0.74190 1.00000
S8 S 0.12593 0.74190 0.37988 1.00000
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