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Li4As3Au4

Alexandria ALEX

Alex-ID: agm005709054 · 空间群: Immm (#71)

基础信息

化学式
Li4As3Au4
Alex-ID
agm005709054
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
189.53
ų
晶胞参数 a
3.0233
Å
晶胞参数 b
4.2925
Å
晶胞参数 c
15.4239
Å
α 角
82.02
°
β 角
73.13
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
Li4As3Au4
Li
4.00 · 36.4%
As
3.00 · 27.3%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0562
eV/atom
形成能
-0.3854
eV/atom
校正后总能量
-38.9523
eV
原始总能量
-38.9523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2139
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_141_spg12

分解产物

LiAsAu Li2AsAu LiAu3

计算时间

2023-06-29 20:38:26.128398

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: agm005709054).

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 agm005709054
data_agm005709054
_cell_length_a     3.02328
_cell_length_b     4.29250
_cell_length_c     15.42386
_cell_angle_alpha  82.01657
_cell_angle_beta   73.13336
_cell_angle_gamma  89.92839
_cell_volume       189.53386
_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 0.64387 0.54880 0.90276 1.00000
  Li2 Li 0.35610 0.45118 0.09724 1.00000
  Li3 Li 0.97065 0.82330 0.35570 1.00000
  Li4 Li 0.02933 0.17667 0.64430 1.00000
  As1 As 0.41077 0.63755 0.72452 1.00000
  As2 As 0.58921 0.36242 0.27548 1.00000
  As3 As 0.99999 0.99998 0.00000 1.00000
  Au1 Au 0.26684 0.08968 0.82094 1.00000
  Au2 Au 0.31730 0.27239 0.45582 1.00000
  Au3 Au 0.68267 0.72758 0.54418 1.00000
  Au4 Au 0.73314 0.91029 0.17906 1.00000
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