Li4Cd5Ag2

Alexandria ALEX

Alex-ID: agm005641933 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li4Cd5Ag2

Alex-ID

agm005641933

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

206.64

Å³

晶胞参数 a

4.2558

晶胞参数 b

11.0605

晶胞参数 c

5.0568

α 角

74.74

β 角

114.88

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li4Cd5Ag2

4.00 · 36.4%

5.00 · 45.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0238

eV/atom

形成能

-0.2000

eV/atom

校正后总能量

-20.1756

原始总能量

-20.1756

电子结构

间接带隙

0.0000

直接带隙

0.0476

费米能级态密度

3.4156

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_402_spg12

分解产物

Li2Cd3Ag Li3Cd2Ag LiAg

计算时间

2023-06-22 00:48:46.752709

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: agm005641933).

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 agm005641933
data_agm005641933
_cell_length_a     4.25580
_cell_length_b     11.06047
_cell_length_c     5.05684
_cell_angle_alpha  74.73795
_cell_angle_beta   114.88486
_cell_angle_gamma  90.00000
_cell_volume       206.64054
_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
  Li1 Li 0.31919 0.27731 0.63838 1.00000
  Li2 Li 0.95085 0.81662 0.90170 1.00000
  Li3 Li 0.68081 0.72269 0.36162 1.00000
  Li4 Li 0.04915 0.18338 0.09830 1.00000
  Cd1 Cd 0.86900 0.44650 0.73799 1.00000
  Cd2 Cd 0.13100 0.55350 0.26201 1.00000
  Cd3 Cd 0.77028 0.10186 0.54057 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Cd5 Cd 0.22972 0.89814 0.45943 1.00000
  Ag1 Ag 0.59581 0.35996 0.19162 1.00000
  Ag2 Ag 0.40419 0.64004 0.80838 1.00000

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