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Sm3SiTe2

Alexandria ALEX

Alex-ID: agm005642638 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm3SiTe2
Alex-ID
agm005642638
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
357.81
ų
晶胞参数 a
7.5551
Å
晶胞参数 b
7.5551
Å
晶胞参数 c
7.6623
Å
α 角
99.45
°
β 角
99.45
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3SiTe2
Sm
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-1.2614
eV/atom
校正后总能量
-66.8908
eV
原始总能量
-66.8908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
3.1079
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Sm3SiTe2

计算时间

2023-08-25 00:16:51.439760

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: agm005642638).

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 agm005642638
data_agm005642638
_cell_length_a     7.55510
_cell_length_b     7.55511
_cell_length_c     7.66232
_cell_angle_alpha  99.44642
_cell_angle_beta   99.44642
_cell_angle_gamma  119.99275
_cell_volume       357.81035
_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 0.61215 0.94548 0.77687 1.00000
  Sm2 Sm 0.05452 0.38785 0.22313 1.00000
  Sm3 Sm 0.90433 0.59049 0.77236 1.00000
  Sm4 Sm 0.25716 0.23766 0.77235 1.00000
  Sm5 Sm 0.40951 0.09567 0.22764 1.00000
  Sm6 Sm 0.76234 0.74284 0.22764 1.00000
  Si1 Si 0.00115 0.99885 1.00000 1.00000
  Si2 Si 0.66552 0.33448 1.00000 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17315 0.82685 0.50000 1.00000
  Te4 Te 0.49352 0.50648 0.50000 1.00000
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