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Li3SbAu

Alexandria ALEX

Alex-ID: agm005803443 · 空间群: C2/c (#15)

基础信息

化学式
Li3SbAu
Alex-ID
agm005803443
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
174.86
ų
晶胞参数 a
4.9698
Å
晶胞参数 b
4.9879
Å
晶胞参数 c
7.7079
Å
α 角
85.44
°
β 角
71.02
°
γ 角
75.42
°

组成

元素组成(原子分数)
组成信息
化学式
Li3SbAu
Li
6.00 · 60.0%
Sb
2.00 · 20.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0446
eV/atom
形成能
-0.5289
eV/atom
校正后总能量
-31.5715
eV
原始总能量
-31.5715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0257
eV
费米能级态密度
1.9647
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5573_spg15

分解产物

Li3Sb LiSbAu LiAu

计算时间

2023-07-07 18:55:05.061483

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: agm005803443).

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 agm005803443
data_agm005803443
_cell_length_a     4.96979
_cell_length_b     4.98786
_cell_length_c     7.70792
_cell_angle_alpha  85.44158
_cell_angle_beta   71.01900
_cell_angle_gamma  75.41948
_cell_volume       174.86017
_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 0.14972 0.34390 0.41704 1.00000
  Li2 Li 0.95505 0.34444 0.80930 1.00000
  Li3 Li 0.65777 0.84416 0.40573 1.00000
  Li4 Li 0.75354 0.34474 0.20887 1.00000
  Li5 Li 0.26034 0.84506 0.19757 1.00000
  Li6 Li 0.45687 0.84401 0.80512 1.00000
  Sb1 Sb 0.34614 0.34463 0.02507 1.00000
  Sb2 Sb 0.06517 0.84416 0.58954 1.00000
  Au1 Au 0.84706 0.84472 0.02408 1.00000
  Au2 Au 0.56387 0.34418 0.59044 1.00000
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