Ti3Mn8Tc
Alexandria ALEXAlex-ID: agm054945982 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
TiMn2 Mn2Tc
2024-10-22 20:49:17.003558
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm054945982).
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 agm054945982
data_agm054945982
_cell_length_a 8.18839
_cell_length_b 8.18839
_cell_length_c 8.18839
_cell_angle_alpha 33.57300
_cell_angle_beta 33.57300
_cell_angle_gamma 33.57300
_cell_volume 149.55422
_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
Ti1 Ti 0.37508 0.37508 0.37508 1.00000
Ti2 Ti 0.99841 0.99841 0.99841 1.00000
Ti3 Ti 0.50121 0.50121 0.50121 1.00000
Mn1 Mn 0.93501 0.43827 0.43827 1.00000
Mn2 Mn 0.43596 0.93903 0.93903 1.00000
Mn3 Mn 0.43827 0.93501 0.43827 1.00000
Mn4 Mn 0.93903 0.43596 0.93903 1.00000
Mn5 Mn 0.18694 0.18694 0.18694 1.00000
Mn6 Mn 0.68757 0.68757 0.68757 1.00000
Mn7 Mn 0.43827 0.43827 0.93501 1.00000
Mn8 Mn 0.93903 0.93903 0.43596 1.00000
Tc1 Tc 0.87521 0.87521 0.87521 1.00000
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