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Sm6Ni2Pb

Alexandria ALEX

Alex-ID: agm005803626 · 空间群: Immm (#71)

基础信息

化学式
Sm6Ni2Pb
Alex-ID
agm005803626
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
498.07
ų
晶胞参数 a
8.6636
Å
晶胞参数 b
8.6636
Å
晶胞参数 c
8.6636
Å
α 角
106.09
°
β 角
108.49
°
γ 角
113.94
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6Ni2Pb
Sm
12.00 · 66.7%
Ni
4.00 · 22.2%
Pb
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
-0.2925
eV/atom
校正后总能量
-92.4995
eV
原始总能量
-92.4995
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
18.6804
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Sm12Ni6Pb Sm3Ni Sm5Pb3

计算时间

2023-07-08 22:33:02.391129

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: agm005803626).

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 agm005803626
data_agm005803626
_cell_length_a     8.66356
_cell_length_b     8.66356
_cell_length_c     8.66356
_cell_angle_alpha  106.08965
_cell_angle_beta   108.48959
_cell_angle_gamma  113.93667
_cell_volume       498.07183
_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 0.52253 0.70540 0.81713 1.00000
  Sm2 Sm 0.47747 0.29460 0.18287 1.00000
  Sm3 Sm 0.11173 0.29460 0.81713 1.00000
  Sm4 Sm 0.88827 0.70540 0.18287 1.00000
  Sm5 Sm 0.79351 0.77122 0.56474 1.00000
  Sm6 Sm 0.20649 0.22878 0.43526 1.00000
  Sm7 Sm 0.20649 0.77122 0.97771 1.00000
  Sm8 Sm 0.79351 0.22878 0.02229 1.00000
  Sm9 Sm 0.69009 0.36668 0.67659 1.00000
  Sm10 Sm 0.30991 0.63331 0.32341 1.00000
  Sm11 Sm 0.30991 0.98650 0.67659 1.00000
  Sm12 Sm 0.69009 0.01350 0.32341 1.00000
  Ni1 Ni 0.50000 0.37944 0.87944 1.00000
  Ni2 Ni 0.50000 0.62056 0.12056 1.00000
  Ni3 Ni 0.64013 1.00000 0.64013 1.00000
  Ni4 Ni 0.35987 0.00000 0.35987 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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