Li2Ca2CdAg5

Alexandria ALEX

Alex-ID: agm005136166 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Li2Ca2CdAg5

Alex-ID

agm005136166

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

407.29

Å³

晶胞参数 a

4.0417

晶胞参数 b

10.0385

晶胞参数 c

10.0385

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

Li2Ca2CdAg5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0696

eV/atom

形成能

-0.2059

eV/atom

校正后总能量

-50.1405

原始总能量

-50.1405

电子结构

间接带隙

0.0000

直接带隙

0.0593

费米能级态密度

8.5181

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CaAg2 CaCdAg LiAg

计算时间

2022-07-14 20:52:34.755272

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: agm005136166).

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 agm005136166
data_agm005136166
_cell_length_a     4.04175
_cell_length_b     10.03851
_cell_length_c     10.03851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.29392
_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 0.00000 0.11689 0.61689 1.00000
  Li2 Li 0.00000 0.88311 0.38311 1.00000
  Li3 Li 0.00000 0.61689 0.88311 1.00000
  Li4 Li 0.00000 0.38311 0.11689 1.00000
  Ca1 Ca 0.00000 0.68098 0.18098 1.00000
  Ca2 Ca 0.00000 0.31902 0.81902 1.00000
  Ca3 Ca 0.00000 0.18098 0.31902 1.00000
  Ca4 Ca 0.00000 0.81902 0.68098 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.20804 0.05925 1.00000
  Ag2 Ag 0.50000 0.79196 0.94075 1.00000
  Ag3 Ag 0.50000 0.05925 0.79196 1.00000
  Ag4 Ag 0.50000 0.70804 0.44075 1.00000
  Ag5 Ag 0.50000 0.94075 0.20804 1.00000
  Ag6 Ag 0.50000 0.29196 0.55925 1.00000
  Ag7 Ag 0.50000 0.55925 0.70804 1.00000
  Ag8 Ag 0.50000 0.44075 0.29196 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000

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