Mn2Cr2InS6
Alexandria ALEXAlex-ID: agm004586972 · 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
AB2C2D6_25_spg12
MnS Mn(CrS2)2 InS
2022-06-24 23:32:22.820175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004586972).
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 agm004586972
data_agm004586972
_cell_length_a 6.34327
_cell_length_b 6.34327
_cell_length_c 6.21292
_cell_angle_alpha 99.34758
_cell_angle_beta 99.34758
_cell_angle_gamma 121.61046
_cell_volume 200.74932
_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
Mn1 Mn 0.83676 0.16324 0.00000 1.00000
Mn2 Mn 0.16324 0.83676 0.00000 1.00000
Cr1 Cr 0.33585 0.66415 0.50000 1.00000
Cr2 Cr 0.66415 0.33585 0.50000 1.00000
In1 In 0.00000 0.00000 0.50000 1.00000
S1 S 0.73315 0.73315 0.74856 1.00000
S2 S 0.06101 0.42776 0.73723 1.00000
S3 S 0.26685 0.26685 0.25144 1.00000
S4 S 0.42776 0.06101 0.73723 1.00000
S5 S 0.93899 0.57224 0.26277 1.00000
S6 S 0.57224 0.93899 0.26277 1.00000
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