La8(AlGe3)3

Alexandria ALEX

Alex-ID: agm008201620 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La8(AlGe3)3

Alex-ID

agm008201620

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

496.59

Å³

晶胞参数 a

6.0081

晶胞参数 b

6.0081

晶胞参数 c

20.7358

α 角

83.33

β 角

83.33

γ 角

41.96

组成

元素组成（原子分数）

组成信息

化学式

La8(AlGe3)3

8.00 · 40.0%

3.00 · 15.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

-0.7262

eV/atom

校正后总能量

-106.7357

原始总能量

-106.7357

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

16.1089

总磁矩

0.0019

μB

其他信息

原型 ID

A3B8C9_3_spg12

分解产物

La3Ge5 LaAlGe LaGe

计算时间

2024-03-10 02:39:10.954283

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: agm008201620).

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 agm008201620
data_agm008201620
_cell_length_a     6.00809
_cell_length_b     6.00809
_cell_length_c     20.73580
_cell_angle_alpha  83.33101
_cell_angle_beta   83.33101
_cell_angle_gamma  41.96223
_cell_volume       496.59287
_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 0.54095 0.54095 0.32386 1.00000
  La2 La 0.30422 0.30422 0.07052 1.00000
  La3 La 0.01776 0.01776 0.82107 1.00000
  La4 La 0.77894 0.77894 0.57204 1.00000
  La5 La 0.22106 0.22106 0.42796 1.00000
  La6 La 0.98224 0.98224 0.17893 1.00000
  La7 La 0.69578 0.69578 0.92948 1.00000
  La8 La 0.45905 0.45905 0.67614 1.00000
  Al1 Al 0.74245 0.74245 0.74720 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.25755 0.25755 0.25280 1.00000
  Ge1 Ge 0.82892 0.82892 0.32105 1.00000
  Ge2 Ge 0.58846 0.58846 0.07652 1.00000
  Ge3 Ge 0.30296 0.30296 0.81750 1.00000
  Ge4 Ge 0.06637 0.06637 0.56938 1.00000
  Ge5 Ge 0.93363 0.93363 0.43062 1.00000
  Ge6 Ge 0.69704 0.69704 0.18250 1.00000
  Ge7 Ge 0.41154 0.41154 0.92348 1.00000
  Ge8 Ge 0.17108 0.17108 0.67895 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000

获取直接链接