Tm3MnI3
Alexandria ALEXAlex-ID: agm047804180 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_714_spg11
Tm2Mn2I Tm TmI3
2025-03-05 07:23:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047804180).
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 agm047804180
data_agm047804180
_cell_length_a 8.84059
_cell_length_b 3.99454
_cell_length_c 14.57295
_cell_angle_alpha 90.00000
_cell_angle_beta 108.81837
_cell_angle_gamma 90.00000
_cell_volume 487.12184
_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 0.23331 0.25000 0.89216 1.00000
Tm2 Tm 0.76669 0.75000 0.10784 1.00000
Tm3 Tm 0.65076 0.25000 0.89169 1.00000
Tm4 Tm 0.34924 0.75000 0.10831 1.00000
Tm5 Tm 0.64372 0.25000 0.26906 1.00000
Tm6 Tm 0.35628 0.75000 0.73094 1.00000
Mn1 Mn 0.53218 0.25000 0.05988 1.00000
Mn2 Mn 0.46782 0.75000 0.94012 1.00000
I1 I 0.07084 0.25000 0.13211 1.00000
I2 I 0.92916 0.75000 0.86789 1.00000
I3 I 0.55470 0.25000 0.65620 1.00000
I4 I 0.44530 0.75000 0.34380 1.00000
I5 I 0.07840 0.25000 0.65647 1.00000
I6 I 0.92160 0.75000 0.34353 1.00000
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