Tb2H2N5
Alexandria ALEXAlex-ID: agm007144696 · 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
A2B2C5_1502_spg1
TbN6 H3N TbN
2024-01-27 13:45:19.996711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007144696).
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 agm007144696
data_agm007144696
_cell_length_a 4.68797
_cell_length_b 5.02269
_cell_length_c 9.39989
_cell_angle_alpha 81.83455
_cell_angle_beta 96.33988
_cell_angle_gamma 91.15827
_cell_volume 217.74617
_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
Tb1 Tb 0.78178 0.03513 0.37175 1.00000
Tb2 Tb 0.35002 0.92849 0.67636 1.00000
Tb3 Tb 0.25054 0.58268 0.21696 1.00000
Tb4 Tb 0.89552 0.41416 0.76901 1.00000
H1 H 0.02246 0.84835 0.94774 1.00000
H2 H 0.32885 0.36651 0.96923 1.00000
H3 H 0.37746 0.44520 0.60068 1.00000
H4 H 0.79683 0.52531 0.42149 1.00000
N1 N 0.71540 0.11914 0.98829 1.00000
N2 N 0.72439 0.07109 0.11007 1.00000
N3 N 0.15504 0.46646 0.99342 1.00000
N4 N 0.21366 0.75368 0.94332 1.00000
N5 N 0.26232 0.06396 0.28505 1.00000
N6 N 0.83923 0.81200 0.61703 1.00000
N7 N 0.77066 0.55066 0.30876 1.00000
N8 N 0.37510 0.42432 0.71240 1.00000
N9 N 0.29468 0.02517 0.42858 1.00000
N10 N 0.84605 0.06767 0.63984 1.00000
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