CoH3Rh
Alexandria ALEXAlex-ID: agm007409428 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1532_spg51
Co2H H8Rh3 Co
2024-03-15 16:42:52.032617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007409428).
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 agm007409428
data_agm007409428
_cell_length_a 4.03839
_cell_length_b 5.47319
_cell_length_c 6.07147
_cell_angle_alpha 90.03733
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 134.19695
_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
Co1 Co 0.74964 0.12487 0.44436 1.00000
Co2 Co 0.25036 0.87513 0.55564 1.00000
Co3 Co 0.24964 0.37513 0.55564 1.00000
Co4 Co 0.75036 0.62487 0.44436 1.00000
H1 H 0.99154 0.87381 0.32663 1.00000
H2 H 0.00846 0.12619 0.67337 1.00000
H3 H 0.49154 0.62619 0.67337 1.00000
H4 H 0.50846 0.37381 0.32663 1.00000
H5 H 0.50729 0.87506 0.32538 1.00000
H6 H 0.49271 0.12494 0.67462 1.00000
H7 H 0.00729 0.62494 0.67462 1.00000
H8 H 0.99271 0.37506 0.32538 1.00000
H9 H 0.75885 0.12506 0.04942 1.00000
H10 H 0.24115 0.87494 0.95058 1.00000
H11 H 0.25885 0.37494 0.95058 1.00000
H12 H 0.74115 0.62506 0.04942 1.00000
Rh1 Rh 0.25178 0.62543 0.14810 1.00000
Rh2 Rh 0.74822 0.37457 0.85190 1.00000
Rh3 Rh 0.75178 0.87457 0.85190 1.00000
Rh4 Rh 0.24822 0.12543 0.14810 1.00000
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