ZrMn22
Alexandria ALEXAlex-ID: agm006233286 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
ZrMn12 Mn
2023-11-03 10:26:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233286).
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 agm006233286
data_agm006233286
_cell_length_a 9.10477
_cell_length_b 9.10477
_cell_length_c 9.10477
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 533.69341
_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 0.20557 0.67738 0.43967 1.00000
Mn2 Mn 0.93967 0.67738 0.70557 1.00000
Mn3 Mn 0.67738 0.20557 0.17738 1.00000
Mn4 Mn 0.67738 0.93967 0.17738 1.00000
Mn5 Mn 0.67738 0.20557 0.43967 1.00000
Mn6 Mn 0.67738 0.93967 0.70557 1.00000
Mn7 Mn 0.93967 0.67738 0.17738 1.00000
Mn8 Mn 0.20557 0.67738 0.17738 1.00000
Mn9 Mn 0.67738 0.67738 0.43967 1.00000
Mn10 Mn 0.67738 0.67738 0.70557 1.00000
Mn11 Mn 0.20557 0.93967 0.17738 1.00000
Mn12 Mn 0.93967 0.20557 0.17738 1.00000
Mn13 Mn 0.06033 0.32262 0.29443 1.00000
Mn14 Mn 0.79443 0.32262 0.56033 1.00000
Mn15 Mn 0.32262 0.79443 0.82262 1.00000
Mn16 Mn 0.32262 0.06033 0.82262 1.00000
Mn17 Mn 0.06033 0.79443 0.82262 1.00000
Mn18 Mn 0.79443 0.06033 0.82262 1.00000
Mn19 Mn 0.32262 0.32262 0.56033 1.00000
Mn20 Mn 0.32262 0.32262 0.29443 1.00000
Mn21 Mn 0.06033 0.32262 0.82262 1.00000
Mn22 Mn 0.79443 0.32262 0.82262 1.00000
Mn23 Mn 0.32262 0.06033 0.29443 1.00000
Mn24 Mn 0.32262 0.79443 0.56033 1.00000
Mn25 Mn 0.51189 0.23811 0.73811 1.00000
Mn26 Mn 0.23811 0.51189 0.01189 1.00000
Mn27 Mn 0.51189 0.51189 0.73811 1.00000
Mn28 Mn 0.23811 0.23811 0.01189 1.00000
Mn29 Mn 0.23811 0.51189 0.73811 1.00000
Mn30 Mn 0.51189 0.23811 0.01189 1.00000
Mn31 Mn 0.76189 0.76189 0.98811 1.00000
Mn32 Mn 0.48811 0.48811 0.26189 1.00000
Mn33 Mn 0.76189 0.48811 0.98811 1.00000
Mn34 Mn 0.48811 0.76189 0.26189 1.00000
Mn35 Mn 0.76189 0.48811 0.26189 1.00000
Mn36 Mn 0.48811 0.76189 0.98811 1.00000
Mn37 Mn 0.00000 0.00000 0.00000 1.00000
Mn38 Mn 0.50000 0.00000 0.50000 1.00000
Mn39 Mn 0.00000 0.00000 0.50000 1.00000
Mn40 Mn 0.00000 0.50000 0.50000 1.00000
Mn41 Mn 0.50000 0.50000 0.50000 1.00000
Mn42 Mn 0.00000 0.50000 0.00000 1.00000
Mn43 Mn 0.50000 0.50000 0.00000 1.00000
Mn44 Mn 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.87500 0.87500 0.37500 1.00000
Zr2 Zr 0.12500 0.12500 0.62500 1.00000
