导航

HEAS Data Platform · 材料科学计算数据库

Ac4InGaI2

Alexandria ALEX

Alex-ID: agm004836655 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac4InGaI2
Alex-ID
agm004836655
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
314.95
ų
晶胞参数 a
4.7591
Å
晶胞参数 b
8.4312
Å
晶胞参数 c
8.3035
Å
α 角
109.04
°
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
Ac4InGaI2
Ac
4.00 · 50.0%
In
1.00 · 12.5%
Ga
1.00 · 12.5%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0950
eV/atom
形成能
-0.6981
eV/atom
校正后总能量
-30.9178
eV
原始总能量
-30.9178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0259
eV
费米能级态密度
6.5120
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ac5In3 AcGaI Ac5InGa2 Ac3GaI3

计算时间

2022-07-14 08:52:33.064353

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: agm004836655).

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 agm004836655
data_agm004836655
_cell_length_a     4.75910
_cell_length_b     8.43119
_cell_length_c     8.30354
_cell_angle_alpha  109.04098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.94860
_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 0.50000 0.25165 0.22112 1.00000
  Ac2 Ac 0.50000 0.74835 0.77888 1.00000
  Ac3 Ac 0.00000 0.27208 0.78890 1.00000
  Ac4 Ac 0.00000 0.72792 0.21110 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
获取直接链接