Al2Ag2Bi2S3Cl8

Alexandria ALEX

Alex-ID: agm003242542 · 空间群: P-62c (#190)

Alexandria Database API

基础信息

化学式

Al2Ag2Bi2S3Cl8

Alex-ID

agm003242542

元素数

位点数

空间群

P-62c (#190)

晶系

hexagonal

体积

1,009.51

Å³

晶胞参数 a

7.0135

晶胞参数 b

7.0135

晶胞参数 c

23.6983

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Al2Ag2Bi2S3Cl8

4.00 · 11.8%

6.00 · 17.6%

16.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3708

eV/atom

校正后总能量

-133.3428

原始总能量

-129.3621

电子结构

间接带隙

1.9018

直接带隙

1.9018

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C2D3E8_1_spg190

分解产物

Al2Ag2Bi2S3Cl8

计算时间

2021-12-26 11:56:56.822510

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: agm003242542).

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 agm003242542
data_agm003242542
_cell_length_a     7.01346
_cell_length_b     7.01346
_cell_length_c     23.69826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       1009.51283
_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 0.66667 0.33333 0.91664 1.00000
  Al2 Al 0.66667 0.33333 0.58336 1.00000
  Al3 Al 0.33333 0.66667 0.41664 1.00000
  Al4 Al 0.33333 0.66667 0.08336 1.00000
  Ag1 Ag 0.66667 0.33333 0.75000 1.00000
  Ag2 Ag 0.33333 0.66667 0.25000 1.00000
  Ag3 Ag 0.00000 0.00000 0.75000 1.00000
  Ag4 Ag 0.00000 0.00000 0.25000 1.00000
  Bi1 Bi 0.33333 0.66667 0.82376 1.00000
  Bi2 Bi 0.33333 0.66667 0.67624 1.00000
  Bi3 Bi 0.66667 0.33333 0.32376 1.00000
  Bi4 Bi 0.66667 0.33333 0.17624 1.00000
  S1 S 0.62220 0.66838 0.75000 1.00000
  S2 S 0.33162 0.95382 0.75000 1.00000
  S3 S 0.04618 0.37780 0.75000 1.00000
  S4 S 0.66838 0.62220 0.25000 1.00000
  S5 S 0.95382 0.33162 0.25000 1.00000
  S6 S 0.37780 0.04618 0.25000 1.00000
  Cl1 Cl 0.66667 0.33333 0.00556 1.00000
  Cl2 Cl 0.66667 0.33333 0.49444 1.00000
  Cl3 Cl 0.33333 0.66667 0.50556 1.00000
  Cl4 Cl 0.33333 0.66667 0.99444 1.00000
  Cl5 Cl 0.72690 0.07971 0.88165 1.00000
  Cl6 Cl 0.92029 0.64719 0.88165 1.00000
  Cl7 Cl 0.35281 0.27310 0.88165 1.00000
  Cl8 Cl 0.72690 0.07971 0.61835 1.00000
  Cl9 Cl 0.92029 0.64719 0.61835 1.00000
  Cl10 Cl 0.35281 0.27310 0.61835 1.00000
  Cl11 Cl 0.07971 0.72690 0.38165 1.00000
  Cl12 Cl 0.64719 0.92029 0.38165 1.00000
  Cl13 Cl 0.27310 0.35281 0.38165 1.00000
  Cl14 Cl 0.07971 0.72690 0.11835 1.00000
  Cl15 Cl 0.64719 0.92029 0.11835 1.00000
  Cl16 Cl 0.27310 0.35281 0.11835 1.00000

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