ZrMn5Tc
Alexandria ALEXAlex-ID: agm005778302 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_91_spg62
ZrMn12 Zr2Mn3Tc Mn2Tc
2023-07-14 13:35:32.663818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778302).
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 agm005778302
data_agm005778302
_cell_length_a 4.74837
_cell_length_b 7.95185
_cell_length_c 9.89096
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 373.46594
_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
Zr1 Zr 0.25000 0.24806 0.93913 1.00000
Zr2 Zr 0.75000 0.25194 0.43913 1.00000
Zr3 Zr 0.25000 0.74806 0.56087 1.00000
Zr4 Zr 0.75000 0.75194 0.06087 1.00000
Mn1 Mn 0.25000 0.58566 0.02537 1.00000
Mn2 Mn 0.75000 0.91434 0.52537 1.00000
Mn3 Mn 0.25000 0.08566 0.47463 1.00000
Mn4 Mn 0.75000 0.41434 0.97463 1.00000
Mn5 Mn 0.75000 0.30931 0.74675 1.00000
Mn6 Mn 0.25000 0.19069 0.24675 1.00000
Mn7 Mn 0.75000 0.80931 0.75325 1.00000
Mn8 Mn 0.25000 0.69069 0.25325 1.00000
Mn9 Mn 0.25000 0.94605 0.08885 1.00000
Mn10 Mn 0.75000 0.55395 0.58885 1.00000
Mn11 Mn 0.25000 0.44605 0.41115 1.00000
Mn12 Mn 0.75000 0.05395 0.91115 1.00000
Mn13 Mn 0.99088 0.42608 0.19049 1.00000
Mn14 Mn 0.00912 0.07392 0.69049 1.00000
Mn15 Mn 0.50912 0.92608 0.30951 1.00000
Mn16 Mn 0.49088 0.57392 0.80951 1.00000
Mn17 Mn 0.00912 0.57392 0.80951 1.00000
Mn18 Mn 0.99088 0.92608 0.30951 1.00000
Mn19 Mn 0.49088 0.07392 0.69049 1.00000
Mn20 Mn 0.50912 0.42608 0.19049 1.00000
Tc1 Tc 0.25000 0.86409 0.85176 1.00000
Tc2 Tc 0.75000 0.63591 0.35176 1.00000
Tc3 Tc 0.25000 0.36409 0.64824 1.00000
Tc4 Tc 0.75000 0.13591 0.14824 1.00000
