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Sm12CuBi6

Alexandria ALEX

Alex-ID: agm003690302 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Sm12CuBi6
Alex-ID
agm003690302
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
660.52
ų
晶胞参数 a
8.8572
Å
晶胞参数 b
8.8572
Å
晶胞参数 c
8.8572
Å
α 角
99.78
°
β 角
99.78
°
γ 角
99.78
°

组成

元素组成（原子分数）
组成信息
化学式
Sm12CuBi6
Sm
12.00 · 63.2%
Cu
1.00 · 5.3%
Bi
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2300
eV/atom
形成能
-0.4236
eV/atom
校正后总能量
-92.1767
eV
原始总能量
-92.1767
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
14.6200
总磁矩
0.0002
μB

其他信息

原型 ID

AB6C12_44_spg148

分解产物

SmCu Sm5Bi3 Sm

计算时间

2022-04-12 20:36:38.045011

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: agm003690302).

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 agm003690302
data_agm003690302
_cell_length_a     8.85725
_cell_length_b     8.85725
_cell_length_c     8.85725
_cell_angle_alpha  99.78114
_cell_angle_beta   99.78114
_cell_angle_gamma  99.78114
_cell_volume       660.52143
_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 0.80228 0.58632 0.45355 1.00000
  Sm2 Sm 0.45355 0.80228 0.58632 1.00000
  Sm3 Sm 0.58632 0.45355 0.80228 1.00000
  Sm4 Sm 0.19772 0.41368 0.54645 1.00000
  Sm5 Sm 0.54645 0.19772 0.41368 1.00000
  Sm6 Sm 0.41368 0.54645 0.19772 1.00000
  Sm7 Sm 0.05606 0.98754 0.31500 1.00000
  Sm8 Sm 0.01246 0.68500 0.94394 1.00000
  Sm9 Sm 0.68500 0.94394 0.01246 1.00000
  Sm10 Sm 0.94394 0.01246 0.68500 1.00000
  Sm11 Sm 0.98754 0.31500 0.05606 1.00000
  Sm12 Sm 0.31500 0.05606 0.98754 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.68371 0.88078 0.35560 1.00000
  Bi2 Bi 0.64440 0.31629 0.11922 1.00000
  Bi3 Bi 0.11922 0.64440 0.31629 1.00000
  Bi4 Bi 0.31629 0.11922 0.64440 1.00000
  Bi5 Bi 0.35560 0.68371 0.88078 1.00000
  Bi6 Bi 0.88078 0.35560 0.68371 1.00000
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