TiMn2Rh3
Alexandria ALEXAlex-ID: agm016507652 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_128_spg9
TiMn2Rh3
2024-11-01 10:55:19.550208
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016507652).
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
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# CIF generated by HEAS from Alexandria entry agm016507652
data_agm016507652
_cell_length_a 7.51374
_cell_length_b 7.51374
_cell_length_c 7.51374
_cell_angle_alpha 146.39019
_cell_angle_beta 131.86631
_cell_angle_gamma 59.98536
_cell_volume 173.26425
_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 0.41305 0.16305 0.25000 1.00000
Ti2 Ti 0.58695 0.83695 0.75000 1.00000
Mn1 Mn 0.08352 0.83352 0.25000 1.00000
Mn2 Mn 0.75203 0.50203 0.25000 1.00000
Mn3 Mn 0.91648 0.16648 0.75000 1.00000
Mn4 Mn 0.24797 0.49797 0.75000 1.00000
Rh1 Rh 0.82624 0.33152 0.49472 1.00000
Rh2 Rh 0.66321 0.66848 0.99472 1.00000
Rh3 Rh 0.50000 0.00000 0.50000 1.00000
Rh4 Rh 0.17376 0.66848 0.50528 1.00000
Rh5 Rh 0.00000 0.00000 0.00000 1.00000
Rh6 Rh 0.33679 0.33152 0.00528 1.00000
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