Mn3IrSe6
Alexandria ALEXAlex-ID: agm070902162 · 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
AB3C6_2645_spg212
MnSe2 Mn3Ir5 IrSe2
2024-08-07 02:24:37.168843
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070902162).
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 agm070902162
data_agm070902162
_cell_length_a 10.44595
_cell_length_b 10.44595
_cell_length_c 10.44595
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1139.84123
_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 0.12500 0.66485 0.58515 1.00000
Mn2 Mn 0.37500 0.33515 0.08515 1.00000
Mn3 Mn 0.87500 0.16485 0.91485 1.00000
Mn4 Mn 0.62500 0.83515 0.41485 1.00000
Mn5 Mn 0.58515 0.12500 0.66485 1.00000
Mn6 Mn 0.08515 0.37500 0.33515 1.00000
Mn7 Mn 0.91485 0.87500 0.16485 1.00000
Mn8 Mn 0.41485 0.62500 0.83515 1.00000
Mn9 Mn 0.66485 0.58515 0.12500 1.00000
Mn10 Mn 0.33515 0.08515 0.37500 1.00000
Mn11 Mn 0.16485 0.91485 0.87500 1.00000
Mn12 Mn 0.83515 0.41485 0.62500 1.00000
Ir1 Ir 0.12500 0.12500 0.12500 1.00000
Ir2 Ir 0.37500 0.87500 0.62500 1.00000
Ir3 Ir 0.87500 0.62500 0.37500 1.00000
Ir4 Ir 0.62500 0.37500 0.87500 1.00000
Se1 Se 0.13195 0.88847 0.64395 1.00000
Se2 Se 0.36805 0.11153 0.14395 1.00000
Se3 Se 0.86805 0.38847 0.85605 1.00000
Se4 Se 0.63195 0.61153 0.35605 1.00000
Se5 Se 0.64395 0.13195 0.88847 1.00000
Se6 Se 0.14395 0.36805 0.11153 1.00000
Se7 Se 0.85605 0.86805 0.38847 1.00000
Se8 Se 0.35605 0.63195 0.61153 1.00000
Se9 Se 0.88847 0.64395 0.13195 1.00000
Se10 Se 0.11153 0.14395 0.36805 1.00000
Se11 Se 0.38847 0.85605 0.86805 1.00000
Se12 Se 0.61153 0.35605 0.63195 1.00000
Se13 Se 0.13847 0.88195 0.10605 1.00000
Se14 Se 0.36153 0.11805 0.60605 1.00000
Se15 Se 0.63847 0.61805 0.89395 1.00000
Se16 Se 0.86153 0.38195 0.39395 1.00000
Se17 Se 0.38195 0.39395 0.86153 1.00000
Se18 Se 0.61805 0.89395 0.63847 1.00000
Se19 Se 0.11805 0.60605 0.36153 1.00000
Se20 Se 0.88195 0.10605 0.13847 1.00000
Se21 Se 0.89395 0.63847 0.61805 1.00000
Se22 Se 0.39395 0.86153 0.38195 1.00000
Se23 Se 0.10605 0.13847 0.88195 1.00000
Se24 Se 0.60605 0.36153 0.11805 1.00000
