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Sm2Y2Bi3

Alexandria ALEX

Alex-ID: agm010058026 · 空间群: I2_13 (#199)

Alexandria Database API

基础信息

化学式
Sm2Y2Bi3
Alex-ID
agm010058026
元素数
3
位点数
14
空间群
I2_13 (#199)
晶系
cubic
体积
428.21
ų
晶胞参数 a
8.2242
Å
晶胞参数 b
8.2242
Å
晶胞参数 c
8.2242
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2Y2Bi3
Sm
4.00 · 28.6%
Y
4.00 · 28.6%
Bi
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-0.7828
eV/atom
校正后总能量
-78.9908
eV
原始总能量
-78.9908
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
17.2483
总磁矩
-0.0009
μB

其他信息

原型 ID

A2B2C3_92_spg199

分解产物

Sm5Y5Bi6 Y5Bi3 Sm3YBi4

计算时间

2024-05-10 19:26:34.387931

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: agm010058026).

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 agm010058026
data_agm010058026
_cell_length_a     8.22420
_cell_length_b     8.22420
_cell_length_c     8.22420
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.21154
_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 0.85156 0.85156 0.85156 1.00000
  Sm2 Sm 0.64844 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.64844 0.50000 1.00000
  Sm4 Sm 0.50000 0.00000 0.64844 1.00000
  Y1 Y 0.14189 0.50000 0.00000 1.00000
  Y2 Y 0.35811 0.35811 0.35811 1.00000
  Y3 Y 0.00000 0.14189 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.14189 1.00000
  Bi1 Bi 0.75000 0.37095 0.62095 1.00000
  Bi2 Bi 0.25000 0.12905 0.87905 1.00000
  Bi3 Bi 0.12905 0.87905 0.25000 1.00000
  Bi4 Bi 0.37095 0.62095 0.75000 1.00000
  Bi5 Bi 0.62095 0.75000 0.37095 1.00000
  Bi6 Bi 0.87905 0.25000 0.12905 1.00000
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