Tm2(H3N)3
Alexandria ALEXAlex-ID: agm006205346 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1108_spg1
TmH3 H3N TmN
2024-02-02 08:04:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205346).
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 agm006205346
data_agm006205346
_cell_length_a 19.12991
_cell_length_b 11.05333
_cell_length_c 3.31995
_cell_angle_alpha 66.79842
_cell_angle_beta 47.79703
_cell_angle_gamma 26.22346
_cell_volume 177.04720
_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 0.31199 0.66972 0.80502 1.00000
Tm2 Tm 0.72777 0.34669 0.17670 1.00000
N1 N 0.43331 0.72384 0.29099 1.00000
N2 N 0.03719 0.98522 0.94330 1.00000
N3 N 0.67957 0.17273 0.52648 1.00000
H1 H 0.69209 0.64736 0.84908 1.00000
H2 H 0.80875 0.01099 0.00461 1.00000
H3 H 0.40432 0.27360 0.98661 1.00000
H4 H 0.28358 0.96285 0.70133 1.00000
H5 H 0.57971 0.77926 0.24868 1.00000
H6 H 0.30249 0.42818 0.32523 1.00000
H7 H 0.04610 0.40776 0.64131 1.00000
H8 H 0.93585 0.59466 0.87697 1.00000
H9 H 0.75728 0.99715 0.62368 1.00000
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