CsSrS14

Alexandria ALEX

Alex-ID: agm005757063 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

CsSrS14

Alex-ID

agm005757063

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,019.43

Å³

晶胞参数 a

17.7597

晶胞参数 b

13.0641

晶胞参数 c

13.0641

α 角

46.45

β 角

35.51

γ 角

35.51

组成

元素组成（原子分数）

组成信息

化学式

CsSrS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0586

eV/atom

形成能

-0.8801

eV/atom

校正后总能量

-148.8220

原始总能量

-130.2452

电子结构

间接带隙

0.5951

直接带隙

0.5970

费米能级态密度

-0.1397

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_122_spg9

分解产物

SrS20 CsS10 SrS

计算时间

2023-07-21 07:31:01.455279

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: agm005757063).

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 agm005757063
data_agm005757063
_cell_length_a     17.75972
_cell_length_b     13.06408
_cell_length_c     13.06408
_cell_angle_alpha  46.44564
_cell_angle_beta   35.50904
_cell_angle_gamma  35.50904
_cell_volume       1019.43416
_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 0.32467 0.26932 0.07922 1.00000
  Cs2 Cs 0.82467 0.57922 0.76932 1.00000
  Sr1 Sr 0.52638 0.88955 0.51376 1.00000
  Sr2 Sr 0.02638 0.01376 0.38955 1.00000
  S1 S 0.80575 0.24079 0.27287 1.00000
  S2 S 0.20752 0.75122 0.72806 1.00000
  S3 S 0.30575 0.77287 0.74079 1.00000
  S4 S 0.70753 0.22806 0.25122 1.00000
  S5 S 0.23056 0.17276 0.52775 1.00000
  S6 S 0.75877 0.83904 0.44646 1.00000
  S7 S 0.73056 0.02775 0.67276 1.00000
  S8 S 0.25877 0.94646 0.33904 1.00000
  S9 S 0.16990 0.02964 0.76946 1.00000
  S10 S 0.84552 0.97652 0.21415 1.00000
  S11 S 0.66990 0.26946 0.52964 1.00000
  S12 S 0.34552 0.71415 0.47652 1.00000
  S13 S 0.78924 0.55786 0.28231 1.00000
  S14 S 0.61249 0.40700 0.82508 1.00000
  S15 S 0.28924 0.78231 0.05786 1.00000
  S16 S 0.11249 0.32508 0.90700 1.00000
  S17 S 0.17124 0.50244 0.75219 1.00000
  S18 S 0.35233 0.59703 0.23948 1.00000
  S19 S 0.67124 0.25219 0.00244 1.00000
  S20 S 0.85233 0.73948 0.09703 1.00000
  S21 S 0.44916 0.83694 0.85789 1.00000
  S22 S 0.22443 0.14542 0.01879 1.00000
  S23 S 0.94916 0.35789 0.33694 1.00000
  S24 S 0.72443 0.51879 0.64542 1.00000
  S25 S 0.50400 0.21088 0.21174 1.00000
  S26 S 0.77802 0.87928 0.95508 1.00000
  S27 S 0.00400 0.71174 0.71088 1.00000
  S28 S 0.27802 0.45509 0.37928 1.00000

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