CrHPd3
Alexandria ALEXAlex-ID: agm003071981 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2415_spg12
CrHPd3
2016-01-27 14:46:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003071981).
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 agm003071981
data_agm003071981
_cell_length_a 15.65495
_cell_length_b 7.18664
_cell_length_c 7.18664
_cell_angle_alpha 157.62338
_cell_angle_beta 153.71149
_cell_angle_gamma 26.28851
_cell_volume 124.91974
_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 0.87373 0.90397 0.09603 1.00000
Cr2 Cr 0.12627 0.09603 0.90397 1.00000
Pd1 Pd 0.70404 0.25451 0.74549 1.00000
Pd2 Pd 0.29596 0.74549 0.25451 1.00000
Pd3 Pd 0.06678 0.33737 0.66263 1.00000
Pd4 Pd 0.93322 0.66263 0.33737 1.00000
Pd5 Pd 0.59843 0.57778 0.42222 1.00000
Pd6 Pd 0.40157 0.42222 0.57778 1.00000
H1 H 0.43046 0.16825 0.83175 1.00000
H2 H 0.56954 0.83175 0.16825 1.00000
