Al13(CuS8)3

Alexandria ALEX

Alex-ID: agm003246737 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Al13(CuS8)3

Alex-ID

agm003246737

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

737.88

Å³

晶胞参数 a

7.0373

晶胞参数 b

7.0373

晶胞参数 c

17.1365

α 角

89.58

β 角

89.58

γ 角

60.40

组成

元素组成（原子分数）

组成信息

化学式

Al13(CuS8)3

13.00 · 32.5%

3.00 · 7.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1004

eV/atom

形成能

-1.1916

eV/atom

校正后总能量

-207.8954

原始总能量

-191.9723

电子结构

间接带隙

0.0000

直接带隙

0.0114

费米能级态密度

15.9260

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B13C24_0_spg8

分解产物

Al5CuS8 AlCuS2 AlS9

计算时间

2022-01-01 13:48:41.375819

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: agm003246737).

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 agm003246737
data_agm003246737
_cell_length_a     7.03734
_cell_length_b     7.03734
_cell_length_c     17.13647
_cell_angle_alpha  89.58308
_cell_angle_beta   89.58308
_cell_angle_gamma  60.39877
_cell_volume       737.87737
_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 0.33411 0.82148 0.16119 1.00000
  Al2 Al 0.00568 0.50147 0.49853 1.00000
  Al3 Al 0.66630 0.16343 0.83755 1.00000
  Al4 Al 0.16059 0.16059 0.34016 1.00000
  Al5 Al 0.83983 0.83983 0.66858 1.00000
  Al6 Al 0.82148 0.33411 0.16119 1.00000
  Al7 Al 0.50147 0.00568 0.49853 1.00000
  Al8 Al 0.16343 0.66630 0.83755 1.00000
  Al9 Al 0.33576 0.33576 0.16035 1.00000
  Al10 Al 0.66772 0.66772 0.83666 1.00000
  Al11 Al 0.82548 0.82548 0.29193 1.00000
  Al12 Al 0.49315 0.49315 0.62459 1.00000
  Al13 Al 0.16396 0.16396 0.94611 1.00000
  Cu1 Cu 0.83182 0.83182 0.04663 1.00000
  Cu2 Cu 0.50593 0.50593 0.37644 1.00000
  Cu3 Cu 0.16799 0.16799 0.70635 1.00000
  S1 S 0.65535 0.65535 0.08510 1.00000
  S2 S 0.32560 0.32560 0.41615 1.00000
  S3 S 0.99295 0.99295 0.75576 1.00000
  S4 S 0.18215 0.65579 0.08466 1.00000
  S5 S 0.85112 0.33229 0.42113 1.00000
  S6 S 0.52308 0.98852 0.75328 1.00000
  S7 S 0.49681 0.49681 0.24154 1.00000
  S8 S 0.18016 0.18016 0.57751 1.00000
  S9 S 0.83171 0.83171 0.91222 1.00000
  S10 S 0.65579 0.18215 0.08466 1.00000
  S11 S 0.33229 0.85112 0.42113 1.00000
  S12 S 0.98852 0.52308 0.75328 1.00000
  S13 S 0.00938 0.47064 0.24573 1.00000
  S14 S 0.68336 0.14783 0.57999 1.00000
  S15 S 0.34399 0.80822 0.91591 1.00000
  S16 S 0.16389 0.16389 0.08739 1.00000
  S17 S 0.83571 0.83571 0.42228 1.00000
  S18 S 0.49983 0.49983 0.75877 1.00000
  S19 S 0.47064 0.00938 0.24573 1.00000
  S20 S 0.14783 0.68336 0.57999 1.00000
  S21 S 0.80822 0.34399 0.91591 1.00000
  S22 S 0.00686 0.00686 0.24734 1.00000
  S23 S 0.67828 0.67828 0.58200 1.00000
  S24 S 0.34273 0.34273 0.91565 1.00000

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