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Y5SnTe4

Alexandria ALEX

Alex-ID: agm060609282 · 空间群: C2/m (#12)

基础信息

化学式
Y5SnTe4
Alex-ID
agm060609282
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
297.65
ų
晶胞参数 a
7.5914
Å
晶胞参数 b
7.5914
Å
晶胞参数 c
10.7300
Å
α 角
61.92
°
β 角
118.08
°
γ 角
146.44
°

组成

元素组成(原子分数)
组成信息
化学式
Y5SnTe4
Y
5.00 · 50.0%
Sn
1.00 · 10.0%
Te
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-1.2505
eV/atom
校正后总能量
-61.3899
eV
原始总能量
-61.3899
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
3.8564
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_503_spg12

分解产物

Y4SnTe3 YTe

计算时间

2025-03-02 05:30:56

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: agm060609282).

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 agm060609282
data_agm060609282
_cell_length_a     7.59138
_cell_length_b     7.59138
_cell_length_c     10.73000
_cell_angle_alpha  61.92432
_cell_angle_beta   118.07568
_cell_angle_gamma  146.44386
_cell_volume       297.65419
_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
  Y1 Y 0.19270 0.80730 0.29071 1.00000
  Y2 Y 0.80730 0.19270 0.70929 1.00000
  Y3 Y 0.40482 0.59518 0.09538 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Y5 Y 0.59518 0.40482 0.90462 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.60272 0.39728 0.40529 1.00000
  Te2 Te 0.19779 0.80221 0.79956 1.00000
  Te3 Te 0.80221 0.19779 0.20044 1.00000
  Te4 Te 0.39728 0.60272 0.59471 1.00000
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