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Sn3Sb8Se15

Alexandria ALEX

Alex-ID: agm008015705 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Sn3Sb8Se15
Alex-ID
agm008015705
元素数
3
位点数
52
空间群
C2/c (#15)
晶系
monoclinic
体积
1,599.29
ų
晶胞参数 a
9.2567
Å
晶胞参数 b
9.2567
Å
晶胞参数 c
19.0755
Å
α 角
84.76
°
β 角
95.24
°
γ 角
99.77
°

组成

元素组成（原子分数）
组成信息
化学式
Sn3Sb8Se15
Sn
6.00 · 11.5%
Sb
16.00 · 30.8%
Se
30.00 · 57.7%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.2874
eV/atom
校正后总能量
-209.6396
eV
原始总能量
-209.6396
eV

电子结构

间接带隙
1.0804
eV
直接带隙
1.1530
eV
费米能级态密度
-0.0432
总磁矩
0.0000
μB

其他信息

原型 ID

A3B8C15_0_spg15

分解产物

Sb2Se3 SnSe

计算时间

2025-03-07 13:08:54

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: agm008015705).

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 agm008015705
data_agm008015705
_cell_length_a     9.25667
_cell_length_b     9.25667
_cell_length_c     19.07549
_cell_angle_alpha  84.76310
_cell_angle_beta   95.23690
_cell_angle_gamma  99.76779
_cell_volume       1599.29212
_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
  Sn1 Sn 0.24950 0.86883 0.65495 1.00000
  Sn2 Sn 0.86883 0.24950 0.84505 1.00000
  Sn3 Sn 0.75050 0.13117 0.34505 1.00000
  Sn4 Sn 0.13117 0.75050 0.15495 1.00000
  Sn5 Sn 0.60674 0.60674 0.75000 1.00000
  Sn6 Sn 0.39326 0.39326 0.25000 1.00000
  Sb1 Sb 0.86386 0.04387 0.57057 1.00000
  Sb2 Sb 0.04387 0.86386 0.92943 1.00000
  Sb3 Sb 0.13614 0.95613 0.42943 1.00000
  Sb4 Sb 0.95613 0.13614 0.07057 1.00000
  Sb5 Sb 0.60105 0.86824 0.92913 1.00000
  Sb6 Sb 0.86824 0.60105 0.57087 1.00000
  Sb7 Sb 0.39895 0.13176 0.07087 1.00000
  Sb8 Sb 0.13176 0.39895 0.42913 1.00000
  Sb9 Sb 0.49915 0.22933 0.49611 1.00000
  Sb10 Sb 0.22933 0.49915 0.00389 1.00000
  Sb11 Sb 0.50085 0.77067 0.50389 1.00000
  Sb12 Sb 0.77067 0.50085 0.99611 1.00000
  Sb13 Sb 0.39716 0.20560 0.84153 1.00000
  Sb14 Sb 0.20560 0.39716 0.65847 1.00000
  Sb15 Sb 0.60284 0.79440 0.15847 1.00000
  Sb16 Sb 0.79440 0.60284 0.34153 1.00000
  Se1 Se 0.16153 0.16153 0.75000 1.00000
  Se2 Se 0.83847 0.83847 0.25000 1.00000
  Se3 Se 0.80361 0.93525 0.83601 1.00000
  Se4 Se 0.93525 0.80361 0.66399 1.00000
  Se5 Se 0.19639 0.06475 0.16399 1.00000
  Se6 Se 0.06475 0.19639 0.33601 1.00000
  Se7 Se 0.18024 0.11738 0.53808 1.00000
  Se8 Se 0.11738 0.18024 0.96192 1.00000
  Se9 Se 0.81976 0.88262 0.46192 1.00000
  Se10 Se 0.88262 0.81976 0.03808 1.00000
  Se11 Se 0.56992 0.96196 0.60144 1.00000
  Se12 Se 0.96196 0.56992 0.89856 1.00000
  Se13 Se 0.43008 0.03804 0.39856 1.00000
  Se14 Se 0.03804 0.43008 0.10144 1.00000
  Se15 Se 0.54050 0.58451 0.90581 1.00000
  Se16 Se 0.58451 0.54050 0.59419 1.00000
  Se17 Se 0.45950 0.41549 0.09419 1.00000
  Se18 Se 0.41549 0.45950 0.40581 1.00000
  Se19 Se 0.38297 0.92201 0.83355 1.00000
  Se20 Se 0.92201 0.38297 0.66645 1.00000
  Se21 Se 0.61703 0.07799 0.16645 1.00000
  Se22 Se 0.07799 0.61703 0.33355 1.00000
  Se23 Se 0.78506 0.30004 0.46406 1.00000
  Se24 Se 0.30004 0.78506 0.03594 1.00000
  Se25 Se 0.21494 0.69996 0.53594 1.00000
  Se26 Se 0.69996 0.21494 0.96406 1.00000
  Se27 Se 0.70050 0.40526 0.25173 1.00000
  Se28 Se 0.40526 0.70050 0.24827 1.00000
  Se29 Se 0.29950 0.59474 0.74827 1.00000
  Se30 Se 0.59474 0.29950 0.75173 1.00000
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