Dy11Cd45
Alexandria ALEXAlex-ID: agm006227939 · 空间群: F-43m (#216)
基础信息
化学式
Dy11Cd45
Alex-ID
agm006227939
元素数
2
位点数
112
空间群
F-43m (#216)
晶系
cubic
体积
2,574.82
ų
晶胞参数 a
15.3846
Å
晶胞参数 b
15.3846
Å
晶胞参数 c
15.3846
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
Dy11Cd45
Dy
22.00 · 19.6%
Cd
90.00 · 80.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2308
eV/atom
校正后总能量
-210.2580
eV
原始总能量
-210.2580
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0253
eV
费米能级态密度
23.9988
总磁矩
0.0000
μB
其他信息
原型 ID
A11B45_0_spg216
分解产物
Dy11Cd45
计算时间
2023-11-04 01:26:13
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: agm006227939).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006227939
data_agm006227939
_cell_length_a 15.38465
_cell_length_b 15.38465
_cell_length_c 15.38465
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 2574.82387
_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 0.00000 0.00000 0.00000 1.00000
Dy2 Dy 0.01504 0.33409 0.63583 1.00000
Dy3 Dy 0.01504 0.01504 0.63583 1.00000
Dy4 Dy 0.33409 0.01504 0.63583 1.00000
Dy5 Dy 0.01504 0.63583 0.33409 1.00000
Dy6 Dy 0.33409 0.63583 0.01504 1.00000
Dy7 Dy 0.01504 0.63583 0.01504 1.00000
Dy8 Dy 0.63583 0.01504 0.01504 1.00000
Dy9 Dy 0.63583 0.33409 0.01504 1.00000
Dy10 Dy 0.63583 0.01504 0.33409 1.00000
Dy11 Dy 0.33409 0.01504 0.01504 1.00000
Dy12 Dy 0.01504 0.01504 0.33409 1.00000
Dy13 Dy 0.01504 0.33409 0.01504 1.00000
Dy14 Dy 0.25000 0.25000 0.25000 1.00000
Dy15 Dy 0.40728 0.40728 0.77816 1.00000
Dy16 Dy 0.40728 0.77816 0.40728 1.00000
Dy17 Dy 0.77816 0.40728 0.40728 1.00000
Dy18 Dy 0.40728 0.40728 0.40728 1.00000
Dy19 Dy 0.66045 0.66045 0.01866 1.00000
Dy20 Dy 0.66045 0.01866 0.66045 1.00000
Dy21 Dy 0.01866 0.66045 0.66045 1.00000
Dy22 Dy 0.66045 0.66045 0.66045 1.00000
Cd1 Cd 0.08327 0.08327 0.75019 1.00000
Cd2 Cd 0.08327 0.75019 0.08327 1.00000
Cd3 Cd 0.75019 0.08327 0.08327 1.00000
Cd4 Cd 0.08327 0.08327 0.08327 1.00000
Cd5 Cd 0.91151 0.91151 0.26548 1.00000
Cd6 Cd 0.91151 0.26548 0.91151 1.00000
Cd7 Cd 0.26548 0.91151 0.91151 1.00000
Cd8 Cd 0.91151 0.91151 0.91151 1.00000
Cd9 Cd 0.15527 0.15527 0.84473 1.00000
Cd10 Cd 0.84473 0.15527 0.84473 1.00000
Cd11 Cd 0.15527 0.84473 0.84473 1.00000
Cd12 Cd 0.84473 0.84473 0.15527 1.00000
Cd13 Cd 0.15527 0.84473 0.15527 1.00000
Cd14 Cd 0.84473 0.15527 0.15527 1.00000
Cd15 Cd 0.39061 0.20146 0.01733 1.00000
Cd16 Cd 0.39061 0.39061 0.01733 1.00000
Cd17 Cd 0.20146 0.39061 0.01733 1.00000
Cd18 Cd 0.39061 0.01733 0.20146 1.00000
Cd19 Cd 0.20146 0.01733 0.39061 1.00000
Cd20 Cd 0.39061 0.01733 0.39061 1.00000
Cd21 Cd 0.01733 0.39061 0.39061 1.00000
Cd22 Cd 0.01733 0.20146 0.39061 1.00000
Cd23 Cd 0.01733 0.39061 0.20146 1.00000
Cd24 Cd 0.20146 0.39061 0.39061 1.00000
Cd25 Cd 0.39061 0.39061 0.20146 1.00000
Cd26 Cd 0.39061 0.20146 0.39061 1.00000
Cd27 Cd 0.16369 0.16369 0.50892 1.00000
Cd28 Cd 0.16369 0.50892 0.16369 1.00000
Cd29 Cd 0.50892 0.16369 0.16369 1.00000
Cd30 Cd 0.16369 0.16369 0.16369 1.00000
Cd31 Cd 0.26197 0.60998 0.86608 1.00000
Cd32 Cd 0.26197 0.26197 0.86608 1.00000
Cd33 Cd 0.60998 0.26197 0.86608 1.00000
Cd34 Cd 0.26197 0.86608 0.60998 1.00000
Cd35 Cd 0.60998 0.86608 0.26197 1.00000
Cd36 Cd 0.26197 0.86608 0.26197 1.00000
Cd37 Cd 0.86608 0.26197 0.26197 1.00000
Cd38 Cd 0.86608 0.60998 0.26197 1.00000
Cd39 Cd 0.86608 0.26197 0.60998 1.00000
Cd40 Cd 0.60998 0.26197 0.26197 1.00000
Cd41 Cd 0.26197 0.26197 0.60998 1.00000
Cd42 Cd 0.26197 0.60998 0.26197 1.00000
Cd43 Cd 0.50000 0.50000 0.50000 1.00000
Cd44 Cd 0.64060 0.45021 0.26859 1.00000
Cd45 Cd 0.64060 0.64060 0.26859 1.00000
Cd46 Cd 0.45021 0.64060 0.26859 1.00000
Cd47 Cd 0.64060 0.26859 0.45021 1.00000
Cd48 Cd 0.45021 0.26859 0.64060 1.00000
Cd49 Cd 0.64060 0.26859 0.64060 1.00000
Cd50 Cd 0.26859 0.64060 0.64060 1.00000
Cd51 Cd 0.26859 0.45021 0.64060 1.00000
Cd52 Cd 0.26859 0.64060 0.45021 1.00000
Cd53 Cd 0.45021 0.64060 0.64060 1.00000
Cd54 Cd 0.64060 0.64060 0.45021 1.00000
Cd55 Cd 0.64060 0.45021 0.64060 1.00000
Cd56 Cd 0.51292 0.83369 0.14048 1.00000
Cd57 Cd 0.51292 0.51292 0.14048 1.00000
Cd58 Cd 0.83369 0.51292 0.14048 1.00000
Cd59 Cd 0.51292 0.14048 0.83369 1.00000
Cd60 Cd 0.83369 0.14048 0.51292 1.00000
Cd61 Cd 0.51292 0.14048 0.51292 1.00000
Cd62 Cd 0.14048 0.51292 0.51292 1.00000
Cd63 Cd 0.14048 0.83369 0.51292 1.00000
Cd64 Cd 0.14048 0.51292 0.83369 1.00000
Cd65 Cd 0.83369 0.51292 0.51292 1.00000
Cd66 Cd 0.51292 0.51292 0.83369 1.00000
Cd67 Cd 0.51292 0.83369 0.51292 1.00000
Cd68 Cd 0.75000 0.75000 0.75000 1.00000
Cd69 Cd 0.82863 0.82863 0.51410 1.00000
Cd70 Cd 0.82863 0.51410 0.82863 1.00000
Cd71 Cd 0.51410 0.82863 0.82863 1.00000
Cd72 Cd 0.82863 0.82863 0.82863 1.00000
Cd73 Cd 0.90982 0.90982 0.59018 1.00000
Cd74 Cd 0.59018 0.90982 0.59018 1.00000
Cd75 Cd 0.90982 0.59018 0.59018 1.00000
Cd76 Cd 0.59018 0.59018 0.90982 1.00000
Cd77 Cd 0.90982 0.59018 0.90982 1.00000
Cd78 Cd 0.59018 0.90982 0.90982 1.00000
Cd79 Cd 0.76537 0.06601 0.40325 1.00000
Cd80 Cd 0.76537 0.76537 0.40325 1.00000
Cd81 Cd 0.06601 0.76537 0.40325 1.00000
Cd82 Cd 0.76537 0.40325 0.06601 1.00000
Cd83 Cd 0.06601 0.40325 0.76537 1.00000
Cd84 Cd 0.76537 0.40325 0.76537 1.00000
Cd85 Cd 0.40325 0.76537 0.76537 1.00000
Cd86 Cd 0.40325 0.06601 0.76537 1.00000
Cd87 Cd 0.40325 0.76537 0.06601 1.00000
Cd88 Cd 0.06601 0.76537 0.76537 1.00000
Cd89 Cd 0.76537 0.76537 0.06601 1.00000
Cd90 Cd 0.76537 0.06601 0.76537 1.00000
