NdSm(H3Ir)2
Alexandria ALEXAlex-ID: agm007709518 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
NdH3Ir SmH3Ir
2024-03-05 17:23:25.988044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709518).
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 agm007709518
data_agm007709518
_cell_length_a 6.12899
_cell_length_b 6.12899
_cell_length_c 6.53178
_cell_angle_alpha 77.66183
_cell_angle_beta 77.66183
_cell_angle_gamma 102.74886
_cell_volume 224.85593
_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
Nd1 Nd 0.85156 0.14844 0.25000 1.00000
Nd2 Nd 0.14844 0.85156 0.75000 1.00000
Sm1 Sm 0.40777 0.59223 0.25000 1.00000
Sm2 Sm 0.59223 0.40777 0.75000 1.00000
H1 H 0.43227 0.92709 0.38669 1.00000
H2 H 0.07291 0.56773 0.11331 1.00000
H3 H 0.56773 0.07291 0.61331 1.00000
H4 H 0.92709 0.43227 0.88669 1.00000
H5 H 0.17190 0.21115 0.48433 1.00000
H6 H 0.78885 0.82810 0.01567 1.00000
H7 H 0.82810 0.78885 0.51567 1.00000
H8 H 0.21115 0.17190 0.98433 1.00000
H9 H 0.55324 0.30710 0.12323 1.00000
H10 H 0.69290 0.44676 0.37677 1.00000
H11 H 0.44676 0.69290 0.87677 1.00000
H12 H 0.30710 0.55324 0.62323 1.00000
Ir1 Ir 0.06254 0.32615 0.68732 1.00000
Ir2 Ir 0.67385 0.93746 0.81268 1.00000
Ir3 Ir 0.93746 0.67385 0.31268 1.00000
Ir4 Ir 0.32615 0.06254 0.18732 1.00000
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