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Cs2KYI6

Alexandria ALEX

Alex-ID: agm018022010 · 空间群: P2_1/c (#14)

基础信息

化学式
Cs2KYI6
Alex-ID
agm018022010
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,026.93
ų
晶胞参数 a
9.2509
Å
晶胞参数 b
8.7554
Å
晶胞参数 c
15.3779
Å
α 角
55.54
°
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
Cs2KYI6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Y
2.00 · 10.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-1.5064
eV/atom
校正后总能量
-67.2848
eV
原始总能量
-67.2848
eV

电子结构

间接带隙
3.4766
eV
直接带隙
3.5178
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_297_spg14

分解产物

Cs3Y2I9 Cs3YI6 KI

计算时间

2024-11-07 20:52:40.657261

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: agm018022010).

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 agm018022010
data_agm018022010
_cell_length_a     9.25086
_cell_length_b     8.75545
_cell_length_c     15.37788
_cell_angle_alpha  55.53692
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1026.93434
_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 0.42562 0.77393 0.75078 1.00000
  Cs2 Cs 0.07438 0.77393 0.25078 1.00000
  Cs3 Cs 0.57438 0.22607 0.24922 1.00000
  Cs4 Cs 0.92562 0.22607 0.74922 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  I1 I 0.17950 0.82815 0.95755 1.00000
  I2 I 0.32050 0.82815 0.45755 1.00000
  I3 I 0.82050 0.17185 0.04245 1.00000
  I4 I 0.67950 0.17185 0.54245 1.00000
  I5 I 0.22119 0.27995 0.54344 1.00000
  I6 I 0.27881 0.27995 0.04344 1.00000
  I7 I 0.77881 0.72005 0.45656 1.00000
  I8 I 0.72119 0.72005 0.95656 1.00000
  I9 I 0.01688 0.64598 0.76774 1.00000
  I10 I 0.48312 0.64598 0.26774 1.00000
  I11 I 0.98312 0.35402 0.23226 1.00000
  I12 I 0.51688 0.35402 0.73226 1.00000
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