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Sm12Sb5C2

Alexandria ALEX

Alex-ID: agm003370686 · 空间群: C2/m (#12)

基础信息

化学式
Sm12Sb5C2
Alex-ID
agm003370686
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
598.38
ų
晶胞参数 a
7.7132
Å
晶胞参数 b
9.3962
Å
晶胞参数 c
9.4697
Å
α 角
105.49
°
β 角
90.00
°
γ 角
114.23
°

组成

元素组成(原子分数)
组成信息
化学式
Sm12Sb5C2
Sm
12.00 · 63.2%
Sb
5.00 · 26.3%
C
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1545
eV/atom
形成能
-0.5721
eV/atom
校正后总能量
-106.6124
eV
原始总能量
-106.6124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
21.3317
总磁矩
0.2486
μB

其他信息

原型 ID

A2B5C12_4_spg12

分解产物

Sm3SbC Sm5Sb3 Sm

计算时间

2022-02-06 14:58:46.136079

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: agm003370686).

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 agm003370686
data_agm003370686
_cell_length_a     7.71320
_cell_length_b     9.39621
_cell_length_c     9.46973
_cell_angle_alpha  105.49461
_cell_angle_beta   90.00000
_cell_angle_gamma  114.23260
_cell_volume       598.38371
_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 0.99863 0.99726 0.17115 1.00000
  Sm2 Sm 0.09364 0.69544 0.92174 1.00000
  Sm3 Sm 0.60180 0.69544 0.92174 1.00000
  Sm4 Sm 0.11310 0.71210 0.43633 1.00000
  Sm5 Sm 0.59900 0.71210 0.43633 1.00000
  Sm6 Sm 0.49600 0.99199 0.81140 1.00000
  Sm7 Sm 0.50400 0.00801 0.18860 1.00000
  Sm8 Sm 0.88690 0.28790 0.56367 1.00000
  Sm9 Sm 0.40100 0.28790 0.56367 1.00000
  Sm10 Sm 0.90636 0.30456 0.07826 1.00000
  Sm11 Sm 0.39820 0.30456 0.07826 1.00000
  Sm12 Sm 0.00137 0.00274 0.82885 1.00000
  Sb1 Sb 0.29736 0.59473 0.65042 1.00000
  Sb2 Sb 0.31454 0.62908 0.15861 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.68546 0.37092 0.84139 1.00000
  Sb5 Sb 0.70264 0.40527 0.34958 1.00000
  C1 C 0.74294 1.00000 1.00000 1.00000
  C2 C 0.25706 0.00000 0.00000 1.00000
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