导航

HEAS Data Platform · 材料科学计算数据库

Sm5In2Pb

Alexandria ALEX

Alex-ID: agm003472073 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Sm5In2Pb
Alex-ID
agm003472073
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
490.66
ų
晶胞参数 a
8.6153
Å
晶胞参数 b
8.6153
Å
晶胞参数 c
8.9895
Å
α 角
118.63
°
β 角
118.63
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5In2Pb
Sm
10.00 · 62.5%
In
4.00 · 25.0%
Pb
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-0.4059
eV/atom
校正后总能量
-72.2256
eV
原始总能量
-72.2256
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
13.8723
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Sm2In Sm5Pb3 SmIn

计算时间

2022-02-20 20:37:34.589554

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: agm003472073).

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 agm003472073
data_agm003472073
_cell_length_a     8.61527
_cell_length_b     8.61527
_cell_length_c     8.98949
_cell_angle_alpha  118.63223
_cell_angle_beta   118.63223
_cell_angle_gamma  90.00000
_cell_volume       490.65545
_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 0.50789 0.69147 0.69936 1.00000
  Sm2 Sm 0.80853 0.99211 0.30064 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.19147 0.00789 0.69936 1.00000
  Sm6 Sm 0.69147 0.19147 0.69936 1.00000
  Sm7 Sm 0.00789 0.50789 0.69936 1.00000
  Sm8 Sm 0.30853 0.80853 0.30064 1.00000
  Sm9 Sm 0.99211 0.49211 0.30064 1.00000
  Sm10 Sm 0.49211 0.30853 0.30064 1.00000
  In1 In 0.13924 0.36076 1.00000 1.00000
  In2 In 0.63924 0.13924 0.00000 1.00000
  In3 In 0.36076 0.86076 1.00000 1.00000
  In4 In 0.86076 0.63924 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.50000 1.00000
  Pb2 Pb 0.25000 0.25000 0.50000 1.00000
获取直接链接