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La3In4Ge

Alexandria ALEX

Alex-ID: agm005245973 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
La3In4Ge
Alex-ID
agm005245973
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
459.16
ų
晶胞参数 a
8.6511
Å
晶胞参数 b
8.6511
Å
晶胞参数 c
8.6511
Å
α 角
119.81
°
β 角
119.81
°
γ 角
90.34
°

组成

元素组成（原子分数）
组成信息
化学式
La3In4Ge
La
6.00 · 37.5%
In
8.00 · 50.0%
Ge
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.5885
eV/atom
校正后总能量
-70.3724
eV
原始总能量
-70.3724
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
9.4875
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_74_spg140

分解产物

La2InGe2 LaIn3 La3In5

计算时间

2023-05-07 03:12:06.055918

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: agm005245973).

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 agm005245973
data_agm005245973
_cell_length_a     8.65114
_cell_length_b     8.65114
_cell_length_c     8.65114
_cell_angle_alpha  119.80656
_cell_angle_beta   119.80656
_cell_angle_gamma  90.33538
_cell_volume       459.16037
_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 0.75000 0.75000 0.00000 1.00000
  La2 La 0.25000 0.25000 0.00000 1.00000
  La3 La 0.33508 0.83508 0.17016 1.00000
  La4 La 0.66492 0.16492 0.82984 1.00000
  La5 La 0.83508 0.66492 0.50000 1.00000
  La6 La 0.16492 0.33508 0.50000 1.00000
  In1 In 0.96056 0.46056 0.78447 1.00000
  In2 In 0.67610 0.17610 0.21553 1.00000
  In3 In 0.46056 0.67610 0.50000 1.00000
  In4 In 0.17610 0.96056 0.50000 1.00000
  In5 In 0.03944 0.53944 0.21553 1.00000
  In6 In 0.32390 0.82390 0.78447 1.00000
  In7 In 0.53944 0.32390 0.50000 1.00000
  In8 In 0.82390 0.03944 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
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