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La2Cd5Ag12

Alexandria ALEX

Alex-ID: agm005676868 · 空间群: R-3m (#166)

基础信息

化学式
La2Cd5Ag12
Alex-ID
agm005676868
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
403.75
ų
晶胞参数 a
7.4492
Å
晶胞参数 b
7.4492
Å
晶胞参数 c
7.4492
Å
α 角
82.56
°
β 角
82.56
°
γ 角
82.56
°

组成

元素组成(原子分数)
组成信息
化学式
La2Cd5Ag12
La
2.00 · 10.5%
Cd
5.00 · 26.3%
Ag
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.1239
eV/atom
校正后总能量
-51.0415
eV
原始总能量
-51.0415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
11.4426
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

La(CdAg2)2 CdAg3 LaCdAg4

计算时间

2023-06-23 01:30:54.438565

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: agm005676868).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005676868
data_agm005676868
_cell_length_a     7.44925
_cell_length_b     7.44925
_cell_length_c     7.44925
_cell_angle_alpha  82.55735
_cell_angle_beta   82.55734
_cell_angle_gamma  82.55734
_cell_volume       403.75080
_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 0.64853 0.64853 0.64853 1.00000
  La2 La 0.35147 0.35147 0.35147 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.89900 0.89900 0.89900 1.00000
  Cd5 Cd 0.10100 0.10100 0.10100 1.00000
  Ag1 Ag 0.30624 0.69376 0.00000 1.00000
  Ag2 Ag 0.69376 1.00000 0.30624 1.00000
  Ag3 Ag 0.00000 0.30624 0.69376 1.00000
  Ag4 Ag 0.69376 0.30624 1.00000 1.00000
  Ag5 Ag 0.30624 0.00000 0.69376 1.00000
  Ag6 Ag 1.00000 0.69376 0.30624 1.00000
  Ag7 Ag 0.35200 0.35200 0.84130 1.00000
  Ag8 Ag 0.35200 0.84130 0.35200 1.00000
  Ag9 Ag 0.84130 0.35200 0.35200 1.00000
  Ag10 Ag 0.64800 0.15870 0.64800 1.00000
  Ag11 Ag 0.64800 0.64800 0.15870 1.00000
  Ag12 Ag 0.15870 0.64800 0.64800 1.00000
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