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Li2Al2AgAu5

Alexandria ALEX

Alex-ID: agm005139641 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Li2Al2AgAu5
Alex-ID
agm005139641
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
369.33
ų
晶胞参数 a
3.6069
Å
晶胞参数 b
10.1191
Å
晶胞参数 c
10.1191
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Al2AgAu5
Li
4.00 · 20.0%
Al
4.00 · 20.0%
Ag
2.00 · 10.0%
Au
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
-0.3176
eV/atom
校正后总能量
-67.4663
eV
原始总能量
-67.4663
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
7.3261
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

LiAlAu2 AlAg2Au3 Li2AlAu5 Ag7Au2

计算时间

2022-07-14 20:31:35.271824

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: agm005139641).

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 agm005139641
data_agm005139641
_cell_length_a     3.60686
_cell_length_b     10.11913
_cell_length_c     10.11913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.33048
_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 0.66764 0.16764 1.00000
  Li2 Li 0.00000 0.33236 0.83236 1.00000
  Li3 Li 0.00000 0.16764 0.33236 1.00000
  Li4 Li 0.00000 0.83236 0.66764 1.00000
  Al1 Al 0.00000 0.12958 0.62958 1.00000
  Al2 Al 0.00000 0.87042 0.37042 1.00000
  Al3 Al 0.00000 0.62958 0.87042 1.00000
  Al4 Al 0.00000 0.37042 0.12958 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.20434 0.05784 1.00000
  Au2 Au 0.50000 0.79566 0.94216 1.00000
  Au3 Au 0.50000 0.05784 0.79566 1.00000
  Au4 Au 0.50000 0.70434 0.44216 1.00000
  Au5 Au 0.50000 0.94216 0.20434 1.00000
  Au6 Au 0.50000 0.29566 0.55784 1.00000
  Au7 Au 0.50000 0.55784 0.70434 1.00000
  Au8 Au 0.50000 0.44216 0.29566 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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