导航

HEAS Data Platform · 材料科学计算数据库

K2CdGaI5

Alexandria ALEX

Alex-ID: agm005154841 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2CdGaI5
Alex-ID
agm005154841
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
773.53
ų
晶胞参数 a
4.6680
Å
晶胞参数 b
10.2962
Å
晶胞参数 c
16.5244
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.10
°

组成

元素组成(原子分数)
组成信息
化学式
K2CdGaI5
K
4.00 · 22.2%
Cd
2.00 · 11.1%
Ga
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0650
eV/atom
形成能
-0.8804
eV/atom
校正后总能量
-43.6625
eV
原始总能量
-43.6625
eV

电子结构

间接带隙
1.5112
eV
直接带隙
1.5924
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

CdI2 KGaI3 KI Ga

计算时间

2023-01-08 00:00:16.492416

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: agm005154841).

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 agm005154841
data_agm005154841
_cell_length_a     4.66801
_cell_length_b     10.29615
_cell_length_c     16.52436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.10210
_cell_volume       773.52769
_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
  K1 K 0.86291 0.72583 0.79388 1.00000
  K2 K 0.07975 0.15950 0.64860 1.00000
  K3 K 0.13709 0.27417 0.29388 1.00000
  K4 K 0.92025 0.84050 0.14860 1.00000
  Cd1 Cd 0.76674 0.53348 0.53247 1.00000
  Cd2 Cd 0.23326 0.46652 0.03247 1.00000
  Ga1 Ga 0.55000 0.09999 0.94888 1.00000
  Ga2 Ga 0.45000 0.90001 0.44888 1.00000
  I1 I 0.37463 0.74925 0.98991 1.00000
  I2 I 0.70568 0.41136 0.91033 1.00000
  I3 I 0.49635 0.99271 0.76695 1.00000
  I4 I 0.25270 0.50540 0.66161 1.00000
  I5 I 0.91084 0.82169 0.57134 1.00000
  I6 I 0.62537 0.25075 0.48991 1.00000
  I7 I 0.29432 0.58864 0.41033 1.00000
  I8 I 0.50365 0.00729 0.26695 1.00000
  I9 I 0.74730 0.49460 0.16161 1.00000
  I10 I 0.08916 0.17831 0.07134 1.00000
获取直接链接