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Sm3ZnNi14

Alexandria ALEX

Alex-ID: agm022358409 · 空间群: R3m (#160)

基础信息

化学式
Sm3ZnNi14
Alex-ID
agm022358409
元素数
3
位点数
18
空间群
R3m (#160)
晶系
trigonal
体积
251.29
ų
晶胞参数 a
12.3053
Å
晶胞参数 b
12.3053
Å
晶胞参数 c
12.3053
Å
α 角
23.08
°
β 角
23.08
°
γ 角
23.08
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3ZnNi14
Sm
3.00 · 16.7%
Zn
1.00 · 5.6%
Ni
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-0.3022
eV/atom
校正后总能量
-101.8629
eV
原始总能量
-101.8629
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.4848
总磁矩
2.0030
μB

其他信息

原型 ID

AB3C14_2_spg160

分解产物

SmZnNi4 SmNi5

计算时间

2025-02-28 08:34:12

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: agm022358409).

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 agm022358409
data_agm022358409
_cell_length_a     12.30534
_cell_length_b     12.30534
_cell_length_c     12.30534
_cell_angle_alpha  23.07784
_cell_angle_beta   23.07784
_cell_angle_gamma  23.07784
_cell_volume       251.28782
_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 0.94872 0.94872 0.94872 1.00000
  Sm2 Sm 0.05643 0.05643 0.05643 1.00000
  Sm3 Sm 0.84779 0.84779 0.84779 1.00000
  Zn1 Zn 0.14507 0.14507 0.14507 1.00000
  Ni1 Ni 0.38850 0.38850 0.89149 1.00000
  Ni2 Ni 0.38850 0.89149 0.38850 1.00000
  Ni3 Ni 0.89149 0.38850 0.38850 1.00000
  Ni4 Ni 0.61061 0.61061 0.11203 1.00000
  Ni5 Ni 0.61061 0.11203 0.61061 1.00000
  Ni6 Ni 0.11203 0.61061 0.61061 1.00000
  Ni7 Ni 0.61121 0.61121 0.61121 1.00000
  Ni8 Ni 0.38835 0.38835 0.38835 1.00000
  Ni9 Ni 0.72231 0.72231 0.72231 1.00000
  Ni10 Ni 0.27804 0.27804 0.27804 1.00000
  Ni11 Ni 0.49957 0.49957 0.49957 1.00000
  Ni12 Ni 0.50058 0.99986 0.50058 1.00000
  Ni13 Ni 0.99986 0.50058 0.50058 1.00000
  Ni14 Ni 0.50058 0.50058 0.99986 1.00000
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