导航

HEAS Data Platform · 材料科学计算数据库

Li5Zn2Au5

Alexandria ALEX

Alex-ID: agm005654628 · 空间群: R-3m (#166)

基础信息

化学式
Li5Zn2Au5
Alex-ID
agm005654628
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
201.31
ų
晶胞参数 a
4.4662
Å
晶胞参数 b
4.4626
Å
晶胞参数 c
11.9477
Å
α 角
90.00
°
β 角
79.23
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Zn2Au5
Li
5.00 · 41.7%
Zn
2.00 · 16.7%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-0.4357
eV/atom
校正后总能量
-33.7406
eV
原始总能量
-33.7406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
3.7419
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_60_spg166

分解产物

LiZn2Au LiAu

计算时间

2023-06-19 02:56:39.404394

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: agm005654628).

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 agm005654628
data_agm005654628
_cell_length_a     4.46618
_cell_length_b     4.46265
_cell_length_c     11.94774
_cell_angle_alpha  90.00239
_cell_angle_beta   79.22781
_cell_angle_gamma  59.97382
_cell_volume       201.30993
_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 0.50000 0.50000 1.00000
  Li2 Li 0.61725 0.69269 0.07281 1.00000
  Li3 Li 0.44798 0.77844 0.32560 1.00000
  Li4 Li 0.55202 0.22156 0.67440 1.00000
  Li5 Li 0.38275 0.30731 0.92719 1.00000
  Zn1 Zn 0.14995 0.92062 0.77947 1.00000
  Zn2 Zn 0.85005 0.07938 0.22053 1.00000
  Au1 Au 0.70688 0.14666 0.43959 1.00000
  Au2 Au 0.78852 0.60202 0.82094 1.00000
  Au3 Au 0.21148 0.39798 0.17906 1.00000
  Au4 Au 0.29312 0.85334 0.56041 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
获取直接链接