CrH6Rh
Alexandria ALEXAlex-ID: agm071065372 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1361_spg212
H8Rh3 CrH H2
2024-08-06 21:25:32.526544
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071065372).
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 agm071065372
data_agm071065372
_cell_length_a 7.34650
_cell_length_b 7.34650
_cell_length_c 7.34650
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 396.49808
_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
Cr1 Cr 0.12500 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
H1 H 0.01248 0.28701 0.96460 1.00000
H2 H 0.48752 0.71299 0.46460 1.00000
H3 H 0.98752 0.78701 0.53540 1.00000
H4 H 0.51248 0.21299 0.03540 1.00000
H5 H 0.96460 0.01248 0.28701 1.00000
H6 H 0.46460 0.48752 0.71299 1.00000
H7 H 0.53540 0.98752 0.78701 1.00000
H8 H 0.03540 0.51248 0.21299 1.00000
H9 H 0.28701 0.96460 0.01248 1.00000
H10 H 0.71299 0.46460 0.48752 1.00000
H11 H 0.78701 0.53540 0.98752 1.00000
H12 H 0.21299 0.03540 0.51248 1.00000
H13 H 0.53701 0.76248 0.78540 1.00000
H14 H 0.96299 0.23752 0.28540 1.00000
H15 H 0.03701 0.73752 0.21460 1.00000
H16 H 0.46299 0.26248 0.71460 1.00000
H17 H 0.26248 0.71460 0.46299 1.00000
H18 H 0.73752 0.21460 0.03701 1.00000
H19 H 0.23752 0.28540 0.96299 1.00000
H20 H 0.76248 0.78540 0.53701 1.00000
H21 H 0.21460 0.03701 0.73752 1.00000
H22 H 0.71460 0.46299 0.26248 1.00000
H23 H 0.78540 0.53701 0.76248 1.00000
H24 H 0.28540 0.96299 0.23752 1.00000
Rh1 Rh 0.62500 0.62500 0.62500 1.00000
Rh2 Rh 0.87500 0.37500 0.12500 1.00000
Rh3 Rh 0.37500 0.12500 0.87500 1.00000
Rh4 Rh 0.12500 0.87500 0.37500 1.00000
