Y23Cd4Pd7
Alexandria ALEXAlex-ID: agm008586563 · 空间群: P6_3mc (#186)
基础信息
化学式
Y23Cd4Pd7
Alex-ID
agm008586563
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
1,844.75
ų
晶胞参数 a
9.7797
Å
晶胞参数 b
9.7797
Å
晶胞参数 c
22.2716
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Y23Cd4Pd7
Y
46.00 · 67.6%
Cd
8.00 · 11.8%
Pd
14.00 · 20.6%
能量与稳定性
凸包上方能量
0.0035
eV/atom
形成能
-0.4856
eV/atom
校正后总能量
-410.4088
eV
原始总能量
-410.4088
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
84.9348
总磁矩
0.0078
μB
其他信息
原型 ID
A4B7C23_0_spg186
分解产物
Y3Pd Y4CdPd YPd
计算时间
2024-11-03 08:28:13.881138
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008586563).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008586563
data_agm008586563
_cell_length_a 9.77975
_cell_length_b 9.77975
_cell_length_c 22.27157
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1844.74697
_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
Y1 Y 0.20789 0.41578 0.72343 1.00000
Y2 Y 0.20789 0.79211 0.72343 1.00000
Y3 Y 0.79211 0.58422 0.22343 1.00000
Y4 Y 0.58422 0.79211 0.72343 1.00000
Y5 Y 0.79211 0.20789 0.22343 1.00000
Y6 Y 0.41578 0.20789 0.22343 1.00000
Y7 Y 0.79250 0.58500 0.94514 1.00000
Y8 Y 0.79250 0.20750 0.94514 1.00000
Y9 Y 0.20750 0.41500 0.44514 1.00000
Y10 Y 0.41500 0.20750 0.94514 1.00000
Y11 Y 0.20750 0.79250 0.44514 1.00000
Y12 Y 0.58500 0.79250 0.44514 1.00000
Y13 Y 0.21163 0.42326 0.99048 1.00000
Y14 Y 0.21163 0.78837 0.99048 1.00000
Y15 Y 0.78837 0.57674 0.49048 1.00000
Y16 Y 0.57674 0.78837 0.99048 1.00000
Y17 Y 0.78837 0.21163 0.49048 1.00000
Y18 Y 0.42326 0.21163 0.49048 1.00000
Y19 Y 0.87233 0.74465 0.63744 1.00000
Y20 Y 0.87233 0.12767 0.63744 1.00000
Y21 Y 0.12767 0.25535 0.13744 1.00000
Y22 Y 0.25535 0.12767 0.63744 1.00000
Y23 Y 0.12767 0.87233 0.13744 1.00000
Y24 Y 0.74465 0.87233 0.13744 1.00000
Y25 Y 0.45595 0.91190 0.85807 1.00000
Y26 Y 0.45595 0.54405 0.85807 1.00000
Y27 Y 0.54405 0.08810 0.35807 1.00000
Y28 Y 0.08810 0.54405 0.85807 1.00000
Y29 Y 0.54405 0.45595 0.35807 1.00000
Y30 Y 0.91190 0.45595 0.35807 1.00000
Y31 Y 0.00000 0.00000 0.98906 1.00000
Y32 Y 0.00000 0.00000 0.48906 1.00000
Y33 Y 0.46026 0.92051 0.58444 1.00000
Y34 Y 0.46026 0.53974 0.58444 1.00000
Y35 Y 0.53974 0.07949 0.08444 1.00000
Y36 Y 0.07949 0.53974 0.58444 1.00000
Y37 Y 0.53974 0.46026 0.08444 1.00000
Y38 Y 0.92051 0.46026 0.08444 1.00000
Y39 Y 0.80645 0.61290 0.78452 1.00000
Y40 Y 0.80645 0.19355 0.78452 1.00000
Y41 Y 0.19355 0.38710 0.28452 1.00000
Y42 Y 0.38710 0.19355 0.78452 1.00000
Y43 Y 0.19355 0.80645 0.28452 1.00000
Y44 Y 0.61290 0.80645 0.28452 1.00000
Y45 Y 0.66667 0.33333 0.63813 1.00000
Y46 Y 0.33333 0.66667 0.13813 1.00000
Cd1 Cd 0.00000 0.00000 0.74979 1.00000
Cd2 Cd 0.00000 0.00000 0.24979 1.00000
Cd3 Cd 0.11034 0.22069 0.86471 1.00000
Cd4 Cd 0.11034 0.88966 0.86471 1.00000
Cd5 Cd 0.88966 0.77931 0.36471 1.00000
Cd6 Cd 0.77931 0.88966 0.86471 1.00000
Cd7 Cd 0.88966 0.11034 0.36471 1.00000
Cd8 Cd 0.22069 0.11034 0.36471 1.00000
Pd1 Pd 0.52507 0.05015 0.70987 1.00000
Pd2 Pd 0.52507 0.47493 0.70987 1.00000
Pd3 Pd 0.47493 0.94985 0.20987 1.00000
Pd4 Pd 0.94985 0.47493 0.70987 1.00000
Pd5 Pd 0.47493 0.52507 0.20987 1.00000
Pd6 Pd 0.05015 0.52507 0.20987 1.00000
Pd7 Pd 0.66667 0.33333 0.85829 1.00000
Pd8 Pd 0.33333 0.66667 0.35829 1.00000
Pd9 Pd 0.14091 0.28183 0.56237 1.00000
Pd10 Pd 0.14091 0.85909 0.56237 1.00000
Pd11 Pd 0.85909 0.71817 0.06237 1.00000
Pd12 Pd 0.71817 0.85909 0.56237 1.00000
Pd13 Pd 0.85909 0.14091 0.06237 1.00000
Pd14 Pd 0.28183 0.14091 0.06237 1.00000
