导航

HEAS Data Platform · 材料科学计算数据库

Na2LiZn2Ag5

Alexandria ALEX

Alex-ID: agm005139532 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2LiZn2Ag5
Alex-ID
agm005139532
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
386.74
ų
晶胞参数 a
3.3588
Å
晶胞参数 b
10.7304
Å
晶胞参数 c
10.7304
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
Na2LiZn2Ag5
Na
4.00 · 20.0%
Li
2.00 · 10.0%
Zn
4.00 · 20.0%
Ag
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0841
eV/atom
形成能
-0.0390
eV/atom
校正后总能量
-43.5100
eV
原始总能量
-43.5100
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
5.0906
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

LiZnAg2 Na2ZnAg3

计算时间

2022-07-14 22:16:33.190525

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: agm005139532).

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 agm005139532
data_agm005139532
_cell_length_a     3.35877
_cell_length_b     10.73043
_cell_length_c     10.73043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.73657
_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 0.67380 0.17380 1.00000
  Na2 Na 0.00000 0.32620 0.82620 1.00000
  Na3 Na 0.00000 0.17380 0.32620 1.00000
  Na4 Na 0.00000 0.82620 0.67380 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.13177 0.63177 1.00000
  Zn2 Zn 0.00000 0.86823 0.36823 1.00000
  Zn3 Zn 0.00000 0.63177 0.86823 1.00000
  Zn4 Zn 0.00000 0.36823 0.13177 1.00000
  Ag1 Ag 0.50000 0.18983 0.05498 1.00000
  Ag2 Ag 0.50000 0.81017 0.94502 1.00000
  Ag3 Ag 0.50000 0.05498 0.81017 1.00000
  Ag4 Ag 0.50000 0.68983 0.44502 1.00000
  Ag5 Ag 0.50000 0.94502 0.18983 1.00000
  Ag6 Ag 0.50000 0.31017 0.55498 1.00000
  Ag7 Ag 0.50000 0.55498 0.68983 1.00000
  Ag8 Ag 0.50000 0.44502 0.31017 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
获取直接链接