HoH3Rh
Alexandria ALEXAlex-ID: agm003705804 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2308_spg14
HoH3Rh
2022-04-15 23:27:03.480568
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003705804).
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 agm003705804
data_agm003705804
_cell_length_a 4.44030
_cell_length_b 5.92569
_cell_length_c 8.77374
_cell_angle_alpha 113.75579
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 211.29319
_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
Ho1 Ho 0.76544 0.71418 0.16719 1.00000
Ho2 Ho 0.23456 0.28582 0.83281 1.00000
Ho3 Ho 0.26544 0.28582 0.33281 1.00000
Ho4 Ho 0.73456 0.71418 0.66719 1.00000
H1 H 0.04107 0.98480 0.37677 1.00000
H2 H 0.95893 0.01520 0.62323 1.00000
H3 H 0.54107 0.01520 0.12323 1.00000
H4 H 0.45893 0.98480 0.87677 1.00000
H5 H 0.51540 0.64604 0.36729 1.00000
H6 H 0.48460 0.35396 0.63271 1.00000
H7 H 0.01540 0.35396 0.13271 1.00000
H8 H 0.98460 0.64604 0.86729 1.00000
H9 H 0.23943 0.64510 0.58737 1.00000
H10 H 0.76057 0.35490 0.41263 1.00000
H11 H 0.73943 0.35490 0.91263 1.00000
H12 H 0.26057 0.64510 0.08737 1.00000
Rh1 Rh 0.23904 0.82741 0.48251 1.00000
Rh2 Rh 0.76096 0.17259 0.51749 1.00000
Rh3 Rh 0.73904 0.17259 0.01749 1.00000
Rh4 Rh 0.26096 0.82741 0.98251 1.00000
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