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Ac3GeI3

Alexandria ALEX

Alex-ID: agm003544094 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3GeI3
Alex-ID
agm003544094
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
595.85
ų
晶胞参数 a
8.0896
Å
晶胞参数 b
8.0896
Å
晶胞参数 c
10.4406
Å
α 角
104.80
°
β 角
104.80
°
γ 角
105.74
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3GeI3
Ac
6.00 · 42.9%
Ge
2.00 · 14.3%
I
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.4223
eV/atom
形成能
-0.8015
eV/atom
校正后总能量
-54.4077
eV
原始总能量
-54.4077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0626
eV
费米能级态密度
6.9801
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_324_spg12

分解产物

Ac3GeI3

计算时间

2022-03-24 17:35:14.926186

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: agm003544094).

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 agm003544094
data_agm003544094
_cell_length_a     8.08961
_cell_length_b     8.08961
_cell_length_c     10.44059
_cell_angle_alpha  104.80136
_cell_angle_beta   104.80136
_cell_angle_gamma  105.73520
_cell_volume       595.85151
_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
  Ac1 Ac 0.83381 0.83381 0.17344 1.00000
  Ac2 Ac 0.85803 0.49121 0.79347 1.00000
  Ac3 Ac 0.49121 0.85803 0.79347 1.00000
  Ac4 Ac 0.14197 0.50879 0.20653 1.00000
  Ac5 Ac 0.50879 0.14197 0.20653 1.00000
  Ac6 Ac 0.16619 0.16619 0.82656 1.00000
  Ge1 Ge 0.88350 0.88350 0.88510 1.00000
  Ge2 Ge 0.11650 0.11650 0.11490 1.00000
  I1 I 0.59998 0.59998 0.36874 1.00000
  I2 I 0.16438 0.83562 0.50000 1.00000
  I3 I 0.83562 0.16438 0.50000 1.00000
  I4 I 0.33980 0.66020 0.00000 1.00000
  I5 I 0.66020 0.33980 0.00000 1.00000
  I6 I 0.40002 0.40002 0.63126 1.00000
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