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La2Ga2CoGe4

Alexandria ALEX

Alex-ID: agm004566554 · 空间群: I4/mmm (#139)

基础信息

化学式
La2Ga2CoGe4
Alex-ID
agm004566554
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
179.31
ų
晶胞参数 a
6.3005
Å
晶胞参数 b
6.3005
Å
晶胞参数 c
6.3005
Å
α 角
91.65
°
β 角
119.05
°
γ 角
119.05
°

组成

元素组成(原子分数)
组成信息
化学式
La2Ga2CoGe4
La
2.00 · 22.2%
Ga
2.00 · 22.2%
Co
1.00 · 11.1%
Ge
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-0.5074
eV/atom
校正后总能量
-46.0732
eV
原始总能量
-46.0732
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
5.8627
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

LaGaGe La2Ga12Co LaCoGe3 Ge

计算时间

2022-06-19 12:06:44.802366

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: agm004566554).

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 agm004566554
data_agm004566554
_cell_length_a     6.30052
_cell_length_b     6.30052
_cell_length_c     6.30052
_cell_angle_alpha  91.65412
_cell_angle_beta   119.04963
_cell_angle_gamma  119.04963
_cell_volume       179.31335
_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
  La1 La 0.50000 0.75000 0.25000 1.00000
  La2 La 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 1.00000 0.71728 0.71728 1.00000
  Ga2 Ga 0.00000 0.28272 0.28272 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.72745 0.27255 1.00000
  Ge2 Ge 0.45490 0.72745 0.72745 1.00000
  Ge3 Ge 0.00000 0.27255 0.72745 1.00000
  Ge4 Ge 0.54510 0.27255 0.27255 1.00000
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