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SnWI6

Alexandria ALEX

Alex-ID: agm071289529 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
SnWI6
Alex-ID
agm071289529
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,855.47
ų
晶胞参数 a
12.2881
Å
晶胞参数 b
12.2881
Å
晶胞参数 c
12.2881
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
SnWI6
Sn
4.00 · 12.5%
W
4.00 · 12.5%
I
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-0.2170
eV/atom
校正后总能量
-111.9719
eV
原始总能量
-111.9719
eV

电子结构

间接带隙
0.3258
eV
直接带隙
0.3409
eV
费米能级态密度
4.4681
总磁矩
8.0000
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

SnI4 WI2

计算时间

2024-08-07 07:26:12.257875

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: agm071289529).

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 agm071289529
data_agm071289529
_cell_length_a     12.28810
_cell_length_b     12.28810
_cell_length_c     12.28810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1855.47108
_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 0.62500 0.62500 0.62500 1.00000
  Sn2 Sn 0.87500 0.37500 0.12500 1.00000
  Sn3 Sn 0.37500 0.12500 0.87500 1.00000
  Sn4 Sn 0.12500 0.87500 0.37500 1.00000
  W1 W 0.12500 0.12500 0.12500 1.00000
  W2 W 0.37500 0.87500 0.62500 1.00000
  W3 W 0.87500 0.62500 0.37500 1.00000
  W4 W 0.62500 0.37500 0.87500 1.00000
  I1 I 0.87760 0.62566 0.14946 1.00000
  I2 I 0.62240 0.37434 0.64946 1.00000
  I3 I 0.12240 0.12566 0.35054 1.00000
  I4 I 0.37760 0.87434 0.85054 1.00000
  I5 I 0.14946 0.87760 0.62566 1.00000
  I6 I 0.64946 0.62240 0.37434 1.00000
  I7 I 0.35054 0.12240 0.12566 1.00000
  I8 I 0.85054 0.37760 0.87434 1.00000
  I9 I 0.62566 0.14946 0.87760 1.00000
  I10 I 0.37434 0.64946 0.62240 1.00000
  I11 I 0.12566 0.35054 0.12240 1.00000
  I12 I 0.87434 0.85054 0.37760 1.00000
  I13 I 0.87566 0.62760 0.60054 1.00000
  I14 I 0.62434 0.37240 0.10054 1.00000
  I15 I 0.37566 0.87240 0.39946 1.00000
  I16 I 0.12434 0.12760 0.89946 1.00000
  I17 I 0.12760 0.89946 0.12434 1.00000
  I18 I 0.87240 0.39946 0.37566 1.00000
  I19 I 0.37240 0.10054 0.62434 1.00000
  I20 I 0.62760 0.60054 0.87566 1.00000
  I21 I 0.39946 0.37566 0.87240 1.00000
  I22 I 0.89946 0.12434 0.12760 1.00000
  I23 I 0.60054 0.87566 0.62760 1.00000
  I24 I 0.10054 0.62434 0.37240 1.00000
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