CsY5S8

Alexandria ALEX

Alex-ID: agm006114800 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsY5S8

Alex-ID

agm006114800

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

390.91

Å³

晶胞参数 a

4.0133

晶胞参数 b

9.8242

晶胞参数 c

10.4368

α 角

104.25

β 角

101.09

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsY5S8

1.00 · 7.1%

5.00 · 35.7%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4045

eV/atom

校正后总能量

-99.8536

原始总能量

-94.5459

电子结构

间接带隙

2.1823

直接带隙

2.3020

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C8_116_spg12

分解产物

CsY5S8

计算时间

2023-08-11 08:15:25.234779

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: agm006114800).

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 agm006114800
data_agm006114800
_cell_length_a     4.01333
_cell_length_b     9.82417
_cell_length_c     10.43678
_cell_angle_alpha  104.24741
_cell_angle_beta   101.08520
_cell_angle_gamma  90.00000
_cell_volume       390.91486
_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 0.50001 0.49977 0.00002 1.00000
  Y1 Y 0.29684 0.66102 0.59368 1.00000
  Y2 Y 0.70318 0.33896 0.40635 1.00000
  Y3 Y 0.34363 0.05032 0.68727 1.00000
  Y4 Y 0.65637 0.94968 0.31274 1.00000
  Y5 Y 0.00000 0.00008 0.00001 1.00000
  S1 S 0.22880 0.14482 0.45759 1.00000
  S2 S 0.77120 0.85513 0.54239 1.00000
  S3 S 0.17093 0.48951 0.34187 1.00000
  S4 S 0.82907 0.51044 0.65814 1.00000
  S5 S 0.08164 0.81440 0.16329 1.00000
  S6 S 0.91833 0.18573 0.83665 1.00000
  S7 S 0.42073 0.85761 0.84147 1.00000
  S8 S 0.57927 0.14253 0.15854 1.00000

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