Cs2BaSbSe4

Alexandria ALEX

Alex-ID: agm004766045 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2BaSbSe4

Alex-ID

agm004766045

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

797.40

Å³

晶胞参数 a

7.4232

晶胞参数 b

8.5796

晶胞参数 c

14.3745

α 角

83.59

β 角

75.04

γ 角

64.37

组成

元素组成（原子分数）

组成信息

化学式

Cs2BaSbSe4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2551

eV/atom

形成能

-0.8909

eV/atom

校正后总能量

-57.6954

原始总能量

-57.6954

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

9.7704

总磁矩

0.0023

μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

CsSbSe2 Cs3SbSe4 BaSe

计算时间

2022-07-20 18:31:38.484415

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: agm004766045).

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 agm004766045
data_agm004766045
_cell_length_a     7.42325
_cell_length_b     8.57964
_cell_length_c     14.37450
_cell_angle_alpha  83.58648
_cell_angle_beta   75.03619
_cell_angle_gamma  64.36679
_cell_volume       797.40347
_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 0.18916 0.00000 0.62168 1.00000
  Cs2 Cs 0.81084 1.00000 0.37832 1.00000
  Cs3 Cs 0.56084 0.50000 0.87832 1.00000
  Cs4 Cs 0.93916 0.50000 0.12168 1.00000
  Ba1 Ba 0.75000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.35557 0.78224 0.10158 1.00000
  Se2 Se 0.23939 0.21776 0.89842 1.00000
  Se3 Se 0.86220 0.78224 0.89842 1.00000
  Se4 Se 0.54285 0.21776 0.10158 1.00000
  Se5 Se 0.39443 0.71776 0.39842 1.00000
  Se6 Se 0.51061 0.28224 0.60158 1.00000
  Se7 Se 0.88780 0.71776 0.60158 1.00000
  Se8 Se 0.20715 0.28224 0.39842 1.00000

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