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Sm2CdNi9

Alexandria ALEX

Alex-ID: agm045685012 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Sm2CdNi9
Alex-ID
agm045685012
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
172.30
ų
晶胞参数 a
8.5450
Å
晶胞参数 b
8.5450
Å
晶胞参数 c
8.5450
Å
α 角
33.83
°
β 角
33.83
°
γ 角
33.83
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2CdNi9
Sm
2.00 · 16.7%
Cd
1.00 · 8.3%
Ni
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.2954
eV/atom
校正后总能量
-65.9698
eV
原始总能量
-65.9698
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
13.1151
总磁矩
1.6320
μB

其他信息

原型 ID

AB2C9_358_spg160

分解产物

SmNi5 SmCdNi4

计算时间

2024-10-16 06:00:57.944482

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: agm045685012).

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 agm045685012
data_agm045685012
_cell_length_a     8.54497
_cell_length_b     8.54497
_cell_length_c     8.54497
_cell_angle_alpha  33.82716
_cell_angle_beta   33.82716
_cell_angle_gamma  33.82716
_cell_volume       172.30353
_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 0.99483 0.99483 0.99483 1.00000
  Sm2 Sm 0.14339 0.14339 0.14339 1.00000
  Cd1 Cd 0.86062 0.86062 0.86062 1.00000
  Ni1 Ni 0.33376 0.33376 0.33376 1.00000
  Ni2 Ni 0.66748 0.66748 0.66748 1.00000
  Ni3 Ni 0.58251 0.08105 0.58251 1.00000
  Ni4 Ni 0.08105 0.58251 0.58251 1.00000
  Ni5 Ni 0.58251 0.58251 0.08105 1.00000
  Ni6 Ni 0.41813 0.91699 0.41813 1.00000
  Ni7 Ni 0.91699 0.41813 0.41813 1.00000
  Ni8 Ni 0.41813 0.41813 0.91699 1.00000
  Ni9 Ni 0.50060 0.50060 0.50060 1.00000
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