Y2Ag3SnSe6

Alexandria ALEX

Alex-ID: agm004599486 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y2Ag3SnSe6

Alex-ID

agm004599486

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

299.21

Å³

晶胞参数 a

4.0710

晶胞参数 b

7.8084

晶胞参数 c

9.8311

α 角

101.61

β 角

101.95

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2Ag3SnSe6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0511

eV/atom

形成能

-0.8601

eV/atom

校正后总能量

-56.7479

原始总能量

-56.7479

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.8320

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_167_spg12

分解产物

YAgSe2 Ag2SnSe3 SnSe

计算时间

2022-06-29 14:17:19.750860

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: agm004599486).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004599486
data_agm004599486
_cell_length_a     4.07103
_cell_length_b     7.80844
_cell_length_c     9.83112
_cell_angle_alpha  101.60876
_cell_angle_beta   101.94942
_cell_angle_gamma  90.00000
_cell_volume       299.20632
_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 0.82890 0.67161 0.65780 1.00000
  Y2 Y 0.17110 0.32839 0.34220 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.80085 0.15409 0.60169 1.00000
  Ag3 Ag 0.19915 0.84591 0.39831 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34569 0.93840 0.69139 1.00000
  Se2 Se 0.67482 0.58915 0.34963 1.00000
  Se3 Se 0.65431 0.06160 0.30861 1.00000
  Se4 Se 0.01437 0.27028 0.02874 1.00000
  Se5 Se 0.98563 0.72972 0.97126 1.00000
  Se6 Se 0.32518 0.41085 0.65037 1.00000

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