GeI2

Alexandria ALEX

Alex-ID: agm008477751 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

GeI2

Alex-ID

agm008477751

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

940.88

Å³

晶胞参数 a

8.6874

晶胞参数 b

8.6874

晶胞参数 c

14.3954

α 角

90.02

β 角

90.02

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

GeI2

8.00 · 33.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0229

eV/atom

形成能

-0.3022

eV/atom

校正后总能量

-68.9935

原始总能量

-68.9935

电子结构

间接带隙

1.9804

直接带隙

2.0756

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_531_spg186

分解产物

GeI2

计算时间

2024-10-15 22:07:46.789171

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: agm008477751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008477751
data_agm008477751
_cell_length_a     8.68740
_cell_length_b     8.68740
_cell_length_c     14.39539
_cell_angle_alpha  90.01580
_cell_angle_beta   90.01580
_cell_angle_gamma  60.00026
_cell_volume       940.88247
_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
  Ge1 Ge 0.83678 0.32722 0.21223 1.00000
  Ge2 Ge 0.66697 0.66697 0.45133 1.00000
  Ge3 Ge 0.32722 0.83678 0.21223 1.00000
  Ge4 Ge 0.16308 0.16308 0.71226 1.00000
  Ge5 Ge 0.33324 0.33324 0.95127 1.00000
  Ge6 Ge 0.83698 0.83698 0.21234 1.00000
  Ge7 Ge 0.67277 0.16318 0.71223 1.00000
  Ge8 Ge 0.16318 0.67277 0.71223 1.00000
  I1 I 0.83504 0.32873 0.60096 1.00000
  I2 I 0.50682 0.50682 0.34492 1.00000
  I3 I 0.66700 0.66700 0.09684 1.00000
  I4 I 0.00042 0.00042 0.33494 1.00000
  I5 I 0.99955 0.99955 0.83487 1.00000
  I6 I 0.32873 0.83504 0.60096 1.00000
  I7 I 0.98706 0.50704 0.34518 1.00000
  I8 I 0.50704 0.98706 0.34518 1.00000
  I9 I 0.16481 0.16481 0.10088 1.00000
  I10 I 0.83524 0.83524 0.60081 1.00000
  I11 I 0.49310 0.01302 0.84514 1.00000
  I12 I 0.01302 0.49310 0.84514 1.00000
  I13 I 0.33279 0.33279 0.59674 1.00000
  I14 I 0.67119 0.16488 0.10099 1.00000
  I15 I 0.49326 0.49326 0.84490 1.00000
  I16 I 0.16488 0.67119 0.10099 1.00000

获取直接链接