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Cs4La3ZnSe8

Alexandria ALEX

Alex-ID: agm004721458 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs4La3ZnSe8
Alex-ID
agm004721458
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
571.83
ų
晶胞参数 a
8.7431
Å
晶胞参数 b
9.7847
Å
晶胞参数 c
8.9369
Å
α 角
116.66
°
β 角
119.29
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs4La3ZnSe8
Cs
4.00 · 25.0%
La
3.00 · 18.8%
Zn
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1551
eV/atom
形成能
-1.4214
eV/atom
校正后总能量
-70.1532
eV
原始总能量
-70.1532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.6124
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C4D8_64_spg12

分解产物

CsLaZnSe3 CsLaSe2 Cs2Zn3Se4 Cs2Se3

计算时间

2022-07-14 08:24:22.876481

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: agm004721458).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004721458
data_agm004721458
_cell_length_a     8.74311
_cell_length_b     9.78466
_cell_length_c     8.93686
_cell_angle_alpha  116.65792
_cell_angle_beta   119.28538
_cell_angle_gamma  90.00000
_cell_volume       571.83007
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.20380 0.67272 0.96087 1.00000
  Se2 Se 0.24891 0.70653 0.49781 1.00000
  Se3 Se 0.27260 0.30693 0.54519 1.00000
  Se4 Se 0.75707 0.67272 0.96087 1.00000
  Se5 Se 0.24293 0.32728 0.03913 1.00000
  Se6 Se 0.72740 0.69307 0.45481 1.00000
  Se7 Se 0.75109 0.29347 0.50219 1.00000
  Se8 Se 0.79620 0.32728 0.03913 1.00000
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