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Na4Tl3Ag

Alexandria ALEX

Alex-ID: agm005942012 · 空间群: I4/mmm (#139)

基础信息

化学式
Na4Tl3Ag
Alex-ID
agm005942012
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
216.06
ų
晶胞参数 a
4.8210
Å
晶胞参数 b
4.8128
Å
晶胞参数 c
9.9181
Å
α 角
104.02
°
β 角
104.03
°
γ 角
90.47
°

组成

元素组成(原子分数)
组成信息
化学式
Na4Tl3Ag
Na
4.00 · 50.0%
Tl
3.00 · 37.5%
Ag
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-0.0581
eV/atom
校正后总能量
-15.6908
eV
原始总能量
-15.6908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0628
eV
费米能级态密度
4.7267
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

NaTl Na2Tl NaAg2

计算时间

2023-10-20 01:48:43

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: agm005942012).

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 agm005942012
data_agm005942012
_cell_length_a     4.82102
_cell_length_b     4.81280
_cell_length_c     9.91811
_cell_angle_alpha  104.02489
_cell_angle_beta   104.02934
_cell_angle_gamma  90.47293
_cell_volume       216.05734
_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 0.38003 0.37959 0.75903 1.00000
  Na2 Na 0.61997 0.62041 0.24097 1.00000
  Na3 Na 0.12037 0.11998 0.24100 1.00000
  Na4 Na 0.87963 0.88002 0.75900 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75435 0.25429 0.50300 1.00000
  Tl3 Tl 0.24565 0.74571 0.49700 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
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