PrNp(H3Ir)2
Alexandria ALEXAlex-ID: agm007709398 · 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
PrH6Ir NpIr
2024-03-15 23:07:38.615657
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709398).
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 agm007709398
data_agm007709398
_cell_length_a 6.17210
_cell_length_b 6.17210
_cell_length_c 6.42179
_cell_angle_alpha 76.58069
_cell_angle_beta 76.58069
_cell_angle_gamma 102.35120
_cell_volume 221.99835
_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
Pr1 Pr 0.85497 0.14503 0.25000 1.00000
Pr2 Pr 0.14503 0.85497 0.75000 1.00000
Np1 Np 0.41421 0.58579 0.25000 1.00000
Np2 Np 0.58579 0.41421 0.75000 1.00000
H1 H 0.44097 0.90790 0.38720 1.00000
H2 H 0.09210 0.55903 0.11280 1.00000
H3 H 0.55903 0.09210 0.61280 1.00000
H4 H 0.90790 0.44097 0.88720 1.00000
H5 H 0.16419 0.21737 0.48381 1.00000
H6 H 0.78263 0.83581 0.01619 1.00000
H7 H 0.83581 0.78263 0.51619 1.00000
H8 H 0.21737 0.16419 0.98381 1.00000
H9 H 0.55105 0.30269 0.12751 1.00000
H10 H 0.69731 0.44895 0.37249 1.00000
H11 H 0.44895 0.69731 0.87249 1.00000
H12 H 0.30269 0.55105 0.62751 1.00000
Ir1 Ir 0.04734 0.33475 0.68554 1.00000
Ir2 Ir 0.66525 0.95266 0.81446 1.00000
Ir3 Ir 0.95266 0.66525 0.31446 1.00000
Ir4 Ir 0.33475 0.04734 0.18554 1.00000
获取直接链接