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CeDyCd4

Alexandria ALEX

Alex-ID: agm013370608 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CeDyCd4
Alex-ID
agm013370608
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
296.08
ų
晶胞参数 a
9.3761
Å
晶胞参数 b
9.3761
Å
晶胞参数 c
5.0586
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.26
°

组成

元素组成（原子分数）
组成信息
化学式
CeDyCd4
Ce
2.00 · 16.7%
Dy
2.00 · 16.7%
Cd
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.2661
eV/atom
校正后总能量
-31.6566
eV
原始总能量
-31.6566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
16.4651
总磁矩
2.1460
μB

其他信息

原型 ID

ABC4_301_spg65

分解产物

Ce2DyCd6 DyCd2

计算时间

2024-11-09 14:53:00.186459

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: agm013370608).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm013370608
data_agm013370608
_cell_length_a     9.37610
_cell_length_b     9.37610
_cell_length_c     5.05862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.25802
_cell_volume       296.07757
_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
  Ce1 Ce 0.37628 0.62372 0.25000 1.00000
  Ce2 Ce 0.62372 0.37628 0.75000 1.00000
  Dy1 Dy 0.87294 0.12706 0.25000 1.00000
  Dy2 Dy 0.12706 0.87294 0.75000 1.00000
  Cd1 Cd 0.71147 0.79465 0.75000 1.00000
  Cd2 Cd 0.54225 0.95884 0.75000 1.00000
  Cd3 Cd 0.79465 0.71147 0.25000 1.00000
  Cd4 Cd 0.95884 0.54225 0.25000 1.00000
  Cd5 Cd 0.28853 0.20535 0.25000 1.00000
  Cd6 Cd 0.20535 0.28853 0.75000 1.00000
  Cd7 Cd 0.45775 0.04116 0.25000 1.00000
  Cd8 Cd 0.04116 0.45775 0.75000 1.00000
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