AlSn3Se2ClO8

Alexandria ALEX

Alex-ID: agm005249190 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

AlSn3Se2ClO8

Alex-ID

agm005249190

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

673.70

Å³

晶胞参数 a

7.1639

晶胞参数 b

8.7896

晶胞参数 c

10.8299

α 角

90.00

β 角

98.91

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

AlSn3Se2ClO8

2.00 · 6.7%

6.00 · 20.0%

4.00 · 13.3%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.2503

eV/atom

形成能

-1.7223

eV/atom

校正后总能量

-178.9782

原始总能量

-167.7415

电子结构

间接带隙

2.6006

直接带隙

2.6006

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3E8_38_spg1

分解产物

Sn(SeO3)2 SnCl4 SnO2 Al2O3 Se

计算时间

2023-05-15 08:30:48.721039

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: agm005249190).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005249190
data_agm005249190
_cell_length_a     7.16389
_cell_length_b     8.78962
_cell_length_c     10.82990
_cell_angle_alpha  90.00095
_cell_angle_beta   98.91147
_cell_angle_gamma  90.00298
_cell_volume       673.70400
_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
  Al1 Al 0.71976 0.24736 0.25220 1.00000
  Al2 Al 0.28025 0.74736 0.74779 1.00000
  Sn1 Sn 0.01478 0.45402 0.89224 1.00000
  Sn2 Sn 0.92699 0.52559 0.48789 1.00000
  Sn3 Sn 0.98522 0.95401 0.10778 1.00000
  Sn4 Sn 0.89670 0.85577 0.78943 1.00000
  Sn5 Sn 0.10333 0.35577 0.21056 1.00000
  Sn6 Sn 0.07301 0.02562 0.51214 1.00000
  Se1 Se 0.58714 0.73516 0.99891 1.00000
  Se2 Se 0.41288 0.23520 0.00109 1.00000
  Se3 Se 0.53039 0.71399 0.53056 1.00000
  Se4 Se 0.46964 0.21399 0.46942 1.00000
  Cl1 Cl 0.93480 0.29254 0.67216 1.00000
  Cl2 Cl 0.06504 0.79254 0.32792 1.00000
  O1 O 0.91080 0.15419 0.19404 1.00000
  O2 O 0.56094 0.32514 0.12435 1.00000
  O3 O 0.41256 0.64377 0.64933 1.00000
  O4 O 0.76686 0.67378 0.92257 1.00000
  O5 O 0.26311 0.29242 0.39048 1.00000
  O6 O 0.38219 0.04727 0.52130 1.00000
  O7 O 0.08919 0.65419 0.80593 1.00000
  O8 O 0.68004 0.89486 0.07934 1.00000
  O9 O 0.73691 0.79244 0.60951 1.00000
  O10 O 0.23314 0.17380 0.07741 1.00000
  O11 O 0.86280 0.39408 0.32721 1.00000
  O12 O 0.13724 0.89409 0.67279 1.00000
  O13 O 0.31998 0.39489 0.92066 1.00000
  O14 O 0.61781 0.54727 0.47869 1.00000
  O15 O 0.43907 0.82511 0.87566 1.00000
  O16 O 0.58744 0.14376 0.35065 1.00000

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