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Li3CdAu3

Alexandria ALEX

Alex-ID: agm005990896 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Li3CdAu3
Alex-ID
agm005990896
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
238.98
ų
晶胞参数 a
6.2294
Å
晶胞参数 b
6.2294
Å
晶胞参数 c
6.1787
Å
α 角
89.99
°
β 角
89.99
°
γ 角
94.67
°

组成

元素组成（原子分数）
组成信息
化学式
Li3CdAu3
Li
6.00 · 42.9%
Cd
2.00 · 14.3%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0781
eV/atom
形成能
-0.4061
eV/atom
校正后总能量
-38.6795
eV
原始总能量
-38.6795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
2.4124
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

LiCd2Au LiAu

计算时间

2023-08-07 19:57:04.144005

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: agm005990896).

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 agm005990896
data_agm005990896
_cell_length_a     6.22945
_cell_length_b     6.22945
_cell_length_c     6.17873
_cell_angle_alpha  89.99432
_cell_angle_beta   89.99432
_cell_angle_gamma  94.67015
_cell_volume       238.97564
_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 0.99995 0.99995 0.72919 1.00000
  Li2 Li 0.49988 0.00015 0.26003 1.00000
  Li3 Li 0.00015 0.49988 0.26003 1.00000
  Li4 Li 0.50012 0.99985 0.73997 1.00000
  Li5 Li 0.99985 0.50012 0.73997 1.00000
  Li6 Li 0.00005 0.00005 0.27081 1.00000
  Cd1 Cd 0.30185 0.30185 0.99972 1.00000
  Cd2 Cd 0.69815 0.69815 0.00028 1.00000
  Au1 Au 0.27971 0.27971 0.50010 1.00000
  Au2 Au 0.25450 0.74550 0.50000 1.00000
  Au3 Au 0.74550 0.25450 0.50000 1.00000
  Au4 Au 0.23602 0.76398 0.00000 1.00000
  Au5 Au 0.76398 0.23602 1.00000 1.00000
  Au6 Au 0.72029 0.72029 0.49990 1.00000
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