Sm11Cd9Cu4

Alexandria ALEX

Alex-ID: agm030790342 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sm11Cd9Cu4

Alex-ID

agm030790342

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

611.01

Å³

晶胞参数 a

13.3721

晶胞参数 b

13.3721

晶胞参数 c

3.6988

α 角

90.00

β 角

90.00

γ 角

112.51

组成

元素组成（原子分数）

组成信息

化学式

Sm11Cd9Cu4

11.00 · 45.8%

9.00 · 37.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0055

eV/atom

形成能

-0.2803

eV/atom

校正后总能量

-83.6390

原始总能量

-83.6390

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

22.4963

总磁矩

0.5971

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Sm2CdCu2 SmCd

计算时间

2024-11-01 18:30:08.422482

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: agm030790342).

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 agm030790342
data_agm030790342
_cell_length_a     13.37211
_cell_length_b     13.37211
_cell_length_c     3.69877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.50729
_cell_volume       611.01275
_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
  Sm1 Sm 0.92472 0.58403 0.50000 1.00000
  Sm2 Sm 0.07528 0.41597 0.50000 1.00000
  Sm3 Sm 0.58403 0.92472 0.50000 1.00000
  Sm4 Sm 0.41597 0.07528 0.50000 1.00000
  Sm5 Sm 0.37083 0.62917 0.50000 1.00000
  Sm6 Sm 0.62917 0.37083 0.50000 1.00000
  Sm7 Sm 0.16159 0.83841 0.50000 1.00000
  Sm8 Sm 0.83841 0.16159 0.50000 1.00000
  Sm9 Sm 0.00000 0.00000 0.50000 1.00000
  Sm10 Sm 0.69288 0.69288 0.50000 1.00000
  Sm11 Sm 0.30712 0.30712 0.50000 1.00000
  Cd1 Cd 0.15933 0.63376 0.00000 1.00000
  Cd2 Cd 0.84067 0.36624 0.00000 1.00000
  Cd3 Cd 0.63376 0.15933 0.00000 1.00000
  Cd4 Cd 0.36624 0.84067 0.00000 1.00000
  Cd5 Cd 0.92404 0.78227 0.00000 1.00000
  Cd6 Cd 0.07596 0.21773 0.00000 1.00000
  Cd7 Cd 0.78227 0.92404 0.00000 1.00000
  Cd8 Cd 0.21773 0.07596 0.00000 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.74779 0.54929 0.00000 1.00000
  Cu2 Cu 0.25221 0.45071 0.00000 1.00000
  Cu3 Cu 0.54929 0.74779 0.00000 1.00000
  Cu4 Cu 0.45071 0.25221 0.00000 1.00000

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