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Cs2AgI

Alexandria ALEX

Alex-ID: agm005708334 · 空间群: Cmcm (#63)

基础信息

化学式
Cs2AgI
Alex-ID
agm005708334
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
438.80
ų
晶胞参数 a
5.3509
Å
晶胞参数 b
5.4881
Å
晶胞参数 c
15.1923
Å
α 角
100.41
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2AgI
Cs
4.00 · 50.0%
Ag
2.00 · 25.0%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0362
eV/atom
形成能
-0.7388
eV/atom
校正后总能量
-18.1391
eV
原始总能量
-18.1391
eV

电子结构

间接带隙
0.0927
eV
直接带隙
0.0927
eV
费米能级态密度
1.1315
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2711_spg63

分解产物

Cs Ag CsI

计算时间

2023-07-11 18:15:19.633917

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: agm005708334).

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 agm005708334
data_agm005708334
_cell_length_a     5.35093
_cell_length_b     5.48806
_cell_length_c     15.19230
_cell_angle_alpha  100.40586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.80324
_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 0.75000 0.67960 0.35920 1.00000
  Cs2 Cs 0.25000 0.32040 0.64080 1.00000
  Cs3 Cs 0.75000 0.93929 0.87859 1.00000
  Cs4 Cs 0.25000 0.06071 0.12141 1.00000
  Ag1 Ag 0.25000 0.47676 0.95353 1.00000
  Ag2 Ag 0.75000 0.52324 0.04647 1.00000
  I1 I 0.25000 0.18901 0.37803 1.00000
  I2 I 0.75000 0.81099 0.62197 1.00000
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