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Sm5ErBi6

Alexandria ALEX

Alex-ID: agm034922546 · 空间群: C2/m (#12)

基础信息

化学式
Sm5ErBi6
Alex-ID
agm034922546
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
396.98
ų
晶胞参数 a
10.1446
Å
晶胞参数 b
10.1446
Å
晶胞参数 c
9.0827
Å
α 角
77.05
°
β 角
102.95
°
γ 角
154.13
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5ErBi6
Sm
5.00 · 41.7%
Er
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0013
eV/atom
形成能
-0.9038
eV/atom
校正后总能量
-62.3115
eV
原始总能量
-62.3115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
1.6729
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

SmEr2Bi3 SmBi

计算时间

2025-01-21 23:39:22

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: agm034922546).

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 agm034922546
data_agm034922546
_cell_length_a     10.14457
_cell_length_b     10.14457
_cell_length_c     9.08268
_cell_angle_alpha  77.05421
_cell_angle_beta   102.94579
_cell_angle_gamma  154.12647
_cell_volume       396.97645
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16777 0.83223 0.33362 1.00000
  Sm3 Sm 0.83223 0.16777 0.66638 1.00000
  Sm4 Sm 0.16612 0.83388 0.83268 1.00000
  Sm5 Sm 0.83388 0.16612 0.16732 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.66441 0.33559 0.58182 1.00000
  Bi2 Bi 0.33323 0.66677 0.91687 1.00000
  Bi3 Bi 0.33559 0.66441 0.41818 1.00000
  Bi4 Bi 0.00064 0.99936 0.25552 1.00000
  Bi5 Bi 0.99936 0.00064 0.74448 1.00000
  Bi6 Bi 0.66677 0.33323 0.08313 1.00000
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