Ca2YPd3
Alexandria ALEXAlex-ID: agm005709599 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_906_spg65
CaYPd2 Ca3YPd4
2023-08-07 06:39:17.274864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709599).
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 agm005709599
data_agm005709599
_cell_length_a 4.97564
_cell_length_b 7.89972
_cell_length_c 7.09030
_cell_angle_alpha 90.00013
_cell_angle_beta 90.00041
_cell_angle_gamma 71.64370
_cell_volume 264.51164
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ca3 Ca 0.33331 0.33338 0.50000 1.00000
Ca4 Ca 0.66669 0.66662 0.50000 1.00000
Y1 Y 0.33645 0.32709 1.00000 1.00000
Y2 Y 0.66355 0.67291 0.00000 1.00000
Pd1 Pd 0.82745 0.34506 0.76759 1.00000
Pd2 Pd 0.49996 0.00000 0.24417 1.00000
Pd3 Pd 0.17255 0.65494 0.23241 1.00000
Pd4 Pd 0.82749 0.34506 0.23241 1.00000
Pd5 Pd 0.17251 0.65494 0.76759 1.00000
Pd6 Pd 0.50004 1.00000 0.75583 1.00000
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