La4Ge16Ru3

Alexandria ALEX

Alex-ID: agm008249474 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

La4Ge16Ru3

Alex-ID

agm008249474

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

456.56

Å³

晶胞参数 a

6.2985

晶胞参数 b

6.2985

晶胞参数 c

11.5087

α 角

90.00

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

La4Ge16Ru3

4.00 · 17.4%

16.00 · 69.6%

3.00 · 13.0%

能量与稳定性

凸包上方能量

0.0692

eV/atom

形成能

-0.4386

eV/atom

校正后总能量

-131.5023

原始总能量

-131.5023

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.3260

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C16_25_spg2

分解产物

LaGe3Ru La4Ge7 Ge

计算时间

2024-05-09 17:13:47.202318

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: agm008249474).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008249474
data_agm008249474
_cell_length_a     6.29847
_cell_length_b     6.29847
_cell_length_c     11.50868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.55795
_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 0.00000 0.80572 1.00000
  La2 La 0.00000 0.50000 0.19428 1.00000
  La3 La 0.00000 0.50000 0.80572 1.00000
  La4 La 0.50000 0.00000 0.19428 1.00000
  Ge1 Ge 0.00000 0.00000 0.76460 1.00000
  Ge2 Ge 0.28989 0.28989 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.77797 1.00000
  Ge4 Ge 0.71011 0.28989 0.00000 1.00000
  Ge5 Ge 0.50000 0.50000 0.22203 1.00000
  Ge6 Ge 0.71011 0.71011 0.00000 1.00000
  Ge7 Ge 0.00000 0.00000 0.23540 1.00000
  Ge8 Ge 0.74851 0.74851 0.61710 1.00000
  Ge9 Ge 0.74851 0.25149 0.38290 1.00000
  Ge10 Ge 0.25149 0.25149 0.61710 1.00000
  Ge11 Ge 0.25149 0.74851 0.38290 1.00000
  Ge12 Ge 0.28989 0.71011 0.00000 1.00000
  Ge13 Ge 0.74851 0.74851 0.38290 1.00000
  Ge14 Ge 0.74851 0.25149 0.61710 1.00000
  Ge15 Ge 0.25149 0.25149 0.38290 1.00000
  Ge16 Ge 0.25149 0.74851 0.61710 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000

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