TmZr3Mn8
Alexandria ALEXAlex-ID: agm005991845 · 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
ZrMn2 TmZrMn24 Tm
2023-09-08 11:18:53.356561
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005991845).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005991845
data_agm005991845
_cell_length_a 5.12097
_cell_length_b 5.12097
_cell_length_c 8.44223
_cell_angle_alpha 72.34441
_cell_angle_beta 72.34441
_cell_angle_gamma 60.00000
_cell_volume 179.58844
_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
Tm1 Tm 0.87449 0.87449 0.37651 1.00000
Zr1 Zr 0.37442 0.37442 0.87674 1.00000
Zr2 Zr 0.00102 0.00102 0.99693 1.00000
Zr3 Zr 0.50042 0.50042 0.49874 1.00000
Mn1 Mn 0.93817 0.43892 0.18398 1.00000
Mn2 Mn 0.43609 0.93635 0.69120 1.00000
Mn3 Mn 0.43892 0.43892 0.18398 1.00000
Mn4 Mn 0.93635 0.93635 0.69120 1.00000
Mn5 Mn 0.18754 0.18754 0.43738 1.00000
Mn6 Mn 0.68728 0.68728 0.93815 1.00000
Mn7 Mn 0.43892 0.93817 0.18398 1.00000
Mn8 Mn 0.93635 0.43609 0.69120 1.00000
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