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Cd(GaI3)2

Alexandria ALEX

Alex-ID: agm097324680 · 空间群: Pm (#6)

基础信息

化学式
Cd(GaI3)2
Alex-ID
agm097324680
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
435.34
ų
晶胞参数 a
4.3675
Å
晶胞参数 b
7.6518
Å
晶胞参数 c
13.0388
Å
α 角
87.51
°
β 角
90.10
°
γ 角
90.09
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(GaI3)2
Cd
1.00 · 11.1%
Ga
2.00 · 22.2%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0464
eV/atom
形成能
-0.4570
eV/atom
校正后总能量
-20.3958
eV
原始总能量
-20.3958
eV

电子结构

间接带隙
1.0278
eV
直接带隙
1.1649
eV
费米能级态密度
-0.0233
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2884_spg2

分解产物

GaI2 CdI2

计算时间

2025-04-08 13:46:53

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: agm097324680).

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 agm097324680
data_agm097324680
_cell_length_a     4.36750
_cell_length_b     7.65183
_cell_length_c     13.03884
_cell_angle_alpha  87.50925
_cell_angle_beta   90.09952
_cell_angle_gamma  90.09251
_cell_volume       435.33745
_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
  Cd1 Cd 0.55336 0.36333 0.34058 1.00000
  Ga1 Ga 0.55618 0.80362 0.83719 1.00000
  Ga2 Ga 0.05772 0.78322 0.46258 1.00000
  I1 I 0.55656 0.93110 0.01087 1.00000
  I2 I 0.55583 0.48463 0.54017 1.00000
  I3 I 0.05390 0.54699 0.24103 1.00000
  I4 I 0.05517 0.58077 0.82664 1.00000
  I5 I 0.55627 0.00593 0.31509 1.00000
  I6 I 0.55500 0.00042 0.67585 1.00000
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