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In2Ga3Ge2

Alexandria ALEX

Alex-ID: agm010034752 · 空间群: P-1 (#2)

基础信息

化学式
In2Ga3Ge2
Alex-ID
agm010034752
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
171.08
ų
晶胞参数 a
4.2211
Å
晶胞参数 b
5.9653
Å
晶胞参数 c
8.3319
Å
α 角
63.55
°
β 角
72.57
°
γ 角
67.18
°

组成

元素组成(原子分数)
组成信息
化学式
In2Ga3Ge2
In
2.00 · 28.6%
Ga
3.00 · 42.9%
Ge
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
0.1267
eV/atom
校正后总能量
-22.9749
eV
原始总能量
-22.9749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8951
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_489_spg2

分解产物

In Ga Ge

计算时间

2024-03-25 18:16:38.470943

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: agm010034752).

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 agm010034752
data_agm010034752
_cell_length_a     4.22108
_cell_length_b     5.96525
_cell_length_c     8.33185
_cell_angle_alpha  63.55063
_cell_angle_beta   72.56736
_cell_angle_gamma  67.18314
_cell_volume       171.07865
_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
  In1 In 0.34974 0.44489 0.86710 1.00000
  In2 In 0.65026 0.55511 0.13290 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.33944 0.74082 0.46539 1.00000
  Ga3 Ga 0.66056 0.25918 0.53461 1.00000
  Ge1 Ge 0.79566 0.97608 0.32657 1.00000
  Ge2 Ge 0.20434 0.02392 0.67343 1.00000
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