Al4CdS7

Alexandria ALEX

Alex-ID: agm006047366 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

Al4CdS7

Alex-ID

agm006047366

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

625.44

Å³

晶胞参数 a

6.1717

晶胞参数 b

6.5425

晶胞参数 c

15.4896

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

Al4CdS7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0500

eV/atom

形成能

-1.3452

eV/atom

校正后总能量

-121.8814

原始总能量

-112.5930

电子结构

间接带隙

2.6126

直接带隙

2.7057

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_194_spg31

分解产物

Al2CdS4 Al2S3

计算时间

2023-08-13 01:19:36.285897

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: agm006047366).

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 agm006047366
data_agm006047366
_cell_length_a     6.17166
_cell_length_b     6.54249
_cell_length_c     15.48965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       625.44174
_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 0.57093 0.67266 0.87488 1.00000
  Al2 Al 0.03939 0.82833 0.24383 1.00000
  Al3 Al 0.53939 0.17167 0.25617 1.00000
  Al4 Al 0.07093 0.32734 0.62512 1.00000
  Al5 Al 0.07093 0.32734 0.37488 1.00000
  Al6 Al 0.57093 0.67266 0.12512 1.00000
  Al7 Al 0.03939 0.82833 0.75618 1.00000
  Al8 Al 0.53939 0.17167 0.74383 1.00000
  Cd1 Cd 0.98060 0.84334 0.50000 1.00000
  Cd2 Cd 0.48060 0.15666 0.00000 1.00000
  S1 S 0.92547 0.70246 0.12065 1.00000
  S2 S 0.42547 0.29754 0.37935 1.00000
  S3 S 0.43013 0.34923 0.86308 1.00000
  S4 S 0.93013 0.65077 0.63692 1.00000
  S5 S 0.93013 0.65077 0.36308 1.00000
  S6 S 0.43013 0.34923 0.13692 1.00000
  S7 S 0.41618 0.84136 0.75922 1.00000
  S8 S 0.91618 0.15864 0.74078 1.00000
  S9 S 0.91618 0.15864 0.25922 1.00000
  S10 S 0.41618 0.84136 0.24078 1.00000
  S11 S 0.41003 0.78429 1.00000 1.00000
  S12 S 0.91003 0.21571 0.50000 1.00000
  S13 S 0.92547 0.70246 0.87935 1.00000
  S14 S 0.42547 0.29754 0.62065 1.00000

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