LaGaCu11

Alexandria ALEX

Alex-ID: agm005697907 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LaGaCu11

Alex-ID

agm005697907

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

182.88

Å³

晶胞参数 a

4.8888

晶胞参数 b

6.6464

晶胞参数 c

6.4866

α 角

82.42

β 角

67.86

γ 角

69.51

组成

元素组成（原子分数）

组成信息

化学式

LaGaCu11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0521

eV/atom

形成能

-0.0526

eV/atom

校正后总能量

-54.4001

原始总能量

-54.4001

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.5801

总磁矩

0.0000

μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

LaCu5 LaGa2 Cu

计算时间

2023-06-29 14:45:34.495408

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: agm005697907).

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 agm005697907
data_agm005697907
_cell_length_a     4.88882
_cell_length_b     6.64638
_cell_length_c     6.48657
_cell_angle_alpha  82.42108
_cell_angle_beta   67.86180
_cell_angle_gamma  69.51316
_cell_volume       182.88183
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.27468 0.22835 0.23082 1.00000
  Cu2 Cu 0.72532 0.77165 0.76918 1.00000
  Cu3 Cu 0.49451 0.77165 0.23082 1.00000
  Cu4 Cu 0.50549 0.22835 0.76918 1.00000
  Cu5 Cu 0.34195 0.64662 0.63870 1.00000
  Cu6 Cu 0.65805 0.35338 0.36130 1.00000
  Cu7 Cu 0.01935 0.35338 0.63870 1.00000
  Cu8 Cu 0.98065 0.64662 0.36130 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000

获取直接链接