DyPaRh4
Alexandria ALEXAlex-ID: agm005901331 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2628_spg63
PaRh3 DyRh
2023-07-31 05:47:41.904946
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005901331).
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 agm005901331
data_agm005901331
_cell_length_a 4.40053
_cell_length_b 7.49570
_cell_length_c 13.10003
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 432.10530
_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
Dy1 Dy 0.75000 0.24994 0.44393 1.00000
Dy2 Dy 0.25000 0.75006 0.55607 1.00000
Dy3 Dy 0.25000 0.25006 0.94393 1.00000
Dy4 Dy 0.75000 0.74994 0.05607 1.00000
Pa1 Pa 0.75000 0.75000 0.77150 1.00000
Pa2 Pa 0.25000 0.25000 0.22850 1.00000
Pa3 Pa 0.25000 0.75000 0.27150 1.00000
Pa4 Pa 0.75000 0.25000 0.72850 1.00000
Rh1 Rh 0.75000 0.97722 0.59821 1.00000
Rh2 Rh 0.25000 0.02278 0.40179 1.00000
Rh3 Rh 0.25000 0.52278 0.09821 1.00000
Rh4 Rh 0.75000 0.47722 0.90179 1.00000
Rh5 Rh 0.75000 0.75012 0.41221 1.00000
Rh6 Rh 0.25000 0.24988 0.58779 1.00000
Rh7 Rh 0.25000 0.74988 0.91221 1.00000
Rh8 Rh 0.75000 0.25012 0.08779 1.00000
Rh9 Rh 0.75000 0.02270 0.90188 1.00000
Rh10 Rh 0.25000 0.97730 0.09812 1.00000
Rh11 Rh 0.25000 0.47730 0.40188 1.00000
Rh12 Rh 0.75000 0.52270 0.59812 1.00000
Rh13 Rh 0.75000 0.00002 0.24999 1.00000
Rh14 Rh 0.25000 0.99998 0.75001 1.00000
Rh15 Rh 0.25000 0.49998 0.74999 1.00000
Rh16 Rh 0.75000 0.50002 0.25001 1.00000
