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Li3As3Au2

Alexandria ALEX

Alex-ID: agm005580296 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Li3As3Au2
Alex-ID
agm005580296
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
303.38
ų
晶胞参数 a
4.0650
Å
晶胞参数 b
5.1228
Å
晶胞参数 c
15.8718
Å
α 角
90.00
°
β 角
90.00
°
γ 角
113.38
°

组成

元素组成（原子分数）
组成信息
化学式
Li3As3Au2
Li
6.00 · 37.5%
As
6.00 · 37.5%
Au
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-0.4061
eV/atom
校正后总能量
-58.9870
eV
原始总能量
-58.9870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0406
eV
费米能级态密度
4.5068
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_69_spg63

分解产物

LiAsAu Li2AsAu As

计算时间

2023-06-05 22:47:42.483066

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: agm005580296).

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 agm005580296
data_agm005580296
_cell_length_a     4.06495
_cell_length_b     5.12275
_cell_length_c     15.87180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.37545
_cell_volume       303.38333
_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 0.71274 0.42549 0.38177 1.00000
  Li2 Li 0.28726 0.57451 0.88177 1.00000
  Li3 Li 0.71274 0.42549 0.11823 1.00000
  Li4 Li 0.28726 0.57451 0.61823 1.00000
  Li5 Li 0.47424 0.94849 0.25000 1.00000
  Li6 Li 0.52576 0.05151 0.75000 1.00000
  As1 As 0.40444 0.80888 0.44707 1.00000
  As2 As 0.59556 0.19112 0.94707 1.00000
  As3 As 0.40444 0.80888 0.05293 1.00000
  As4 As 0.59556 0.19112 0.55293 1.00000
  As5 As 0.18989 0.37979 0.25000 1.00000
  As6 As 0.81011 0.62021 0.75000 1.00000
  Au1 Au 0.99075 0.98151 0.86681 1.00000
  Au2 Au 0.00925 0.01849 0.36681 1.00000
  Au3 Au 0.99075 0.98151 0.63319 1.00000
  Au4 Au 0.00925 0.01849 0.13319 1.00000
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