Cs4As2S9

Alexandria ALEX

Alex-ID: agm011470118 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs4As2S9

Alex-ID

agm011470118

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,054.49

Å³

晶胞参数 a

7.3651

晶胞参数 b

7.3651

晶胞参数 c

19.5792

α 角

86.22

β 角

86.22

γ 角

94.02

组成

元素组成（原子分数）

组成信息

化学式

Cs4As2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0668

eV/atom

校正后总能量

-131.7852

原始总能量

-119.8429

电子结构

间接带隙

1.9791

直接带隙

2.0105

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_29_spg15

分解产物

Cs4As2S9

计算时间

2024-11-03 05:11:48.735977

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: agm011470118).

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 agm011470118
data_agm011470118
_cell_length_a     7.36507
_cell_length_b     7.36507
_cell_length_c     19.57923
_cell_angle_alpha  86.22033
_cell_angle_beta   86.22033
_cell_angle_gamma  94.01652
_cell_volume       1054.48960
_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
  Cs1 Cs 0.24813 0.42329 0.82552 1.00000
  Cs2 Cs 0.57671 0.75187 0.67448 1.00000
  Cs3 Cs 0.75187 0.57671 0.17448 1.00000
  Cs4 Cs 0.42329 0.24813 0.32552 1.00000
  Cs5 Cs 0.72410 0.21689 0.97511 1.00000
  Cs6 Cs 0.78311 0.27590 0.52489 1.00000
  Cs7 Cs 0.27590 0.78311 0.02489 1.00000
  Cs8 Cs 0.21689 0.72410 0.47511 1.00000
  As1 As 0.73296 0.74675 0.87621 1.00000
  As2 As 0.25325 0.26704 0.62379 1.00000
  As3 As 0.26704 0.25325 0.12379 1.00000
  As4 As 0.74675 0.73296 0.37621 1.00000
  S1 S 0.49276 0.23904 0.67925 1.00000
  S2 S 0.76096 0.50724 0.82075 1.00000
  S3 S 0.50724 0.76096 0.32075 1.00000
  S4 S 0.23904 0.49276 0.17925 1.00000
  S5 S 0.98361 0.96516 0.83780 1.00000
  S6 S 0.03484 0.01639 0.66220 1.00000
  S7 S 0.01639 0.03484 0.16220 1.00000
  S8 S 0.96516 0.98361 0.33780 1.00000
  S9 S 0.90347 0.09653 0.75000 1.00000
  S10 S 0.09653 0.90347 0.25000 1.00000
  S11 S 0.12354 0.51142 0.64490 1.00000
  S12 S 0.48858 0.87646 0.85510 1.00000
  S13 S 0.87646 0.48858 0.35510 1.00000
  S14 S 0.51142 0.12354 0.14490 1.00000
  S15 S 0.78964 0.72170 0.98358 1.00000
  S16 S 0.27830 0.21036 0.51642 1.00000
  S17 S 0.21036 0.27830 0.01642 1.00000
  S18 S 0.72170 0.78964 0.48358 1.00000

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