Cr5H3Pd
Alexandria ALEXAlex-ID: agm006417092 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_557_spg1
CrH HPd Cr
2025-04-29 16:25:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006417092).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006417092
data_agm006417092
_cell_length_a 5.28323
_cell_length_b 5.28343
_cell_length_c 6.36376
_cell_angle_alpha 78.93434
_cell_angle_beta 78.93693
_cell_angle_gamma 74.43275
_cell_volume 166.07591
_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 0.93865 0.44863 0.29574 1.00000
Cr2 Cr 0.30145 0.69856 1.00000 1.00000
Cr3 Cr 0.79133 0.77162 0.98441 1.00000
Cr4 Cr 0.42653 0.34033 0.36284 1.00000
Cr5 Cr 0.65967 0.57345 0.63714 1.00000
Cr6 Cr 0.22841 0.20866 0.01558 1.00000
Cr7 Cr 0.44716 0.83582 0.33182 1.00000
Cr8 Cr 0.71047 0.28959 0.99998 1.00000
Cr9 Cr 0.16416 0.55284 0.66819 1.00000
Cr10 Cr 0.55136 0.06138 0.70426 1.00000
H1 H 0.83856 0.78847 0.69452 1.00000
H2 H 0.58442 0.56715 0.15942 1.00000
H3 H 0.01006 0.98992 0.00005 1.00000
H4 H 0.71910 0.28087 0.49994 1.00000
H5 H 0.21150 0.16143 0.30550 1.00000
H6 H 0.43288 0.41561 0.84058 1.00000
Pd1 Pd 0.06986 0.08553 0.67136 1.00000
Pd2 Pd 0.91443 0.93014 0.32866 1.00000
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