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Na2Li5AgAu2

Alexandria ALEX

Alex-ID: agm005139633 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2Li5AgAu2
Alex-ID
agm005139633
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
397.10
ų
晶胞参数 a
3.3625
Å
晶胞参数 b
10.8671
Å
晶胞参数 c
10.8671
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
Na2Li5AgAu2
Na
4.00 · 20.0%
Li
10.00 · 50.0%
Ag
2.00 · 10.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0560
eV/atom
形成能
-0.2668
eV/atom
校正后总能量
-48.5633
eV
原始总能量
-48.5633
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
8.0988
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Li5Au3 Li3Au LiAg Na

计算时间

2022-07-14 21:55:32.316023

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: agm005139633).

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 agm005139633
data_agm005139633
_cell_length_a     3.36254
_cell_length_b     10.86712
_cell_length_c     10.86712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.09648
_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
  Na1 Na 0.00000 0.67222 0.17222 1.00000
  Na2 Na 0.00000 0.32778 0.82778 1.00000
  Na3 Na 0.00000 0.17222 0.32778 1.00000
  Na4 Na 0.00000 0.82778 0.67222 1.00000
  Li1 Li 0.50000 0.19438 0.06071 1.00000
  Li2 Li 0.50000 0.80562 0.93929 1.00000
  Li3 Li 0.50000 0.06071 0.80562 1.00000
  Li4 Li 0.50000 0.69438 0.43929 1.00000
  Li5 Li 0.50000 0.93929 0.19438 1.00000
  Li6 Li 0.50000 0.30562 0.56071 1.00000
  Li7 Li 0.50000 0.56071 0.69438 1.00000
  Li8 Li 0.50000 0.43929 0.30562 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.12960 0.62960 1.00000
  Au2 Au 0.00000 0.87040 0.37040 1.00000
  Au3 Au 0.00000 0.62960 0.87040 1.00000
  Au4 Au 0.00000 0.37040 0.12960 1.00000
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