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In4SnSe4

Alexandria ALEX

Alex-ID: agm005238959 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式
In4SnSe4
Alex-ID
agm005238959
元素数
3
位点数
72
空间群
Pa-3 (#205)
晶系
cubic
体积
2,215.02
ų
晶胞参数 a
13.0354
Å
晶胞参数 b
13.0354
Å
晶胞参数 c
13.0354
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
In4SnSe4
In
32.00 · 44.4%
Sn
8.00 · 11.1%
Se
32.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4469
eV/atom
校正后总能量
-264.5238
eV
原始总能量
-264.5238
eV

电子结构

间接带隙
0.8214
eV
直接带隙
0.8214
eV
费米能级态密度
-0.2394
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_39_spg205

分解产物

In4SnSe4

计算时间

2023-01-19 14:04:03.524736

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: agm005238959).

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 agm005238959
data_agm005238959
_cell_length_a     13.03545
_cell_length_b     13.03545
_cell_length_c     13.03545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2215.02215
_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
  In1 In 0.22567 0.53440 0.06784 1.00000
  In2 In 0.43216 0.77433 0.03440 1.00000
  In3 In 0.77433 0.46560 0.93216 1.00000
  In4 In 0.93216 0.72567 0.96560 1.00000
  In5 In 0.77460 0.22540 0.72540 1.00000
  In6 In 0.72540 0.77460 0.22540 1.00000
  In7 In 0.72567 0.53440 0.43216 1.00000
  In8 In 0.03440 0.43216 0.77433 1.00000
  In9 In 0.56784 0.27433 0.46560 1.00000
  In10 In 0.46560 0.93216 0.77433 1.00000
  In11 In 0.27460 0.27460 0.27460 1.00000
  In12 In 0.06784 0.27433 0.03440 1.00000
  In13 In 0.06784 0.22567 0.53440 1.00000
  In14 In 0.27460 0.22540 0.77460 1.00000
  In15 In 0.27433 0.03440 0.06784 1.00000
  In16 In 0.27433 0.46560 0.56784 1.00000
  In17 In 0.46560 0.56784 0.27433 1.00000
  In18 In 0.72567 0.96560 0.93216 1.00000
  In19 In 0.22567 0.96560 0.56784 1.00000
  In20 In 0.22540 0.72540 0.77460 1.00000
  In21 In 0.77433 0.03440 0.43216 1.00000
  In22 In 0.22540 0.77460 0.27460 1.00000
  In23 In 0.77460 0.27460 0.22540 1.00000
  In24 In 0.72540 0.72540 0.72540 1.00000
  In25 In 0.56784 0.22567 0.96560 1.00000
  In26 In 0.93216 0.77433 0.46560 1.00000
  In27 In 0.96560 0.93216 0.72567 1.00000
  In28 In 0.53440 0.43216 0.72567 1.00000
  In29 In 0.03440 0.06784 0.27433 1.00000
  In30 In 0.96560 0.56784 0.22567 1.00000
  In31 In 0.53440 0.06784 0.22567 1.00000
  In32 In 0.43216 0.72567 0.53440 1.00000
  Sn1 Sn 0.59933 0.90067 0.09933 1.00000
  Sn2 Sn 0.90067 0.40067 0.09933 1.00000
  Sn3 Sn 0.09933 0.59933 0.90067 1.00000
  Sn4 Sn 0.40067 0.40067 0.40067 1.00000
  Sn5 Sn 0.09933 0.90067 0.40067 1.00000
  Sn6 Sn 0.90067 0.09933 0.59933 1.00000
  Sn7 Sn 0.40067 0.09933 0.90067 1.00000
  Sn8 Sn 0.59933 0.59933 0.59933 1.00000
  Se1 Se 0.76099 0.17067 0.92558 1.00000
  Se2 Se 0.17067 0.92558 0.76099 1.00000
  Se3 Se 0.23901 0.82933 0.07442 1.00000
  Se4 Se 0.26099 0.17067 0.57442 1.00000
  Se5 Se 0.57504 0.42496 0.92496 1.00000
  Se6 Se 0.42558 0.76099 0.32933 1.00000
  Se7 Se 0.76099 0.32933 0.42558 1.00000
  Se8 Se 0.57442 0.23901 0.67067 1.00000
  Se9 Se 0.73901 0.67067 0.92558 1.00000
  Se10 Se 0.92558 0.76099 0.17067 1.00000
  Se11 Se 0.67067 0.57442 0.23901 1.00000
  Se12 Se 0.07442 0.23901 0.82933 1.00000
  Se13 Se 0.42496 0.57504 0.07504 1.00000
  Se14 Se 0.57504 0.07504 0.42496 1.00000
  Se15 Se 0.57442 0.26099 0.17067 1.00000
  Se16 Se 0.32933 0.07442 0.26099 1.00000
  Se17 Se 0.67067 0.92558 0.73901 1.00000
  Se18 Se 0.17067 0.57442 0.26099 1.00000
  Se19 Se 0.07504 0.42496 0.57504 1.00000
  Se20 Se 0.26099 0.32933 0.07442 1.00000
  Se21 Se 0.07442 0.26099 0.32933 1.00000
  Se22 Se 0.42558 0.73901 0.82933 1.00000
  Se23 Se 0.92496 0.57504 0.42496 1.00000
  Se24 Se 0.82933 0.42558 0.73901 1.00000
  Se25 Se 0.07504 0.07504 0.07504 1.00000
  Se26 Se 0.92558 0.73901 0.67067 1.00000
  Se27 Se 0.23901 0.67067 0.57442 1.00000
  Se28 Se 0.82933 0.07442 0.23901 1.00000
  Se29 Se 0.42496 0.92496 0.57504 1.00000
  Se30 Se 0.92496 0.92496 0.92496 1.00000
  Se31 Se 0.32933 0.42558 0.76099 1.00000
  Se32 Se 0.73901 0.82933 0.42558 1.00000
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