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Na3Tl2In9

Alexandria ALEX

Alex-ID: agm005606097 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Na3Tl2In9
Alex-ID
agm005606097
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
400.15
ų
晶胞参数 a
5.0154
Å
晶胞参数 b
9.3186
Å
晶胞参数 c
9.3186
Å
α 角
78.47
°
β 角
74.39
°
γ 角
74.39
°

组成

元素组成（原子分数）
组成信息
化学式
Na3Tl2In9
Na
3.00 · 21.4%
Tl
2.00 · 14.3%
In
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0334
eV/atom
形成能
-0.0336
eV/atom
校正后总能量
-34.0865
eV
原始总能量
-34.0865
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0318
eV
费米能级态密度
5.1494
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_134_spg71

分解产物

NaIn2 NaTl2 In

计算时间

2023-06-14 08:30:20.394090

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: agm005606097).

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 agm005606097
data_agm005606097
_cell_length_a     5.01536
_cell_length_b     9.31862
_cell_length_c     9.31862
_cell_angle_alpha  78.46982
_cell_angle_beta   74.38903
_cell_angle_gamma  74.38902
_cell_volume       400.14607
_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 0.00000 0.00000 1.00000
  Na2 Na 0.71290 0.28710 0.28710 1.00000
  Na3 Na 0.28710 0.71290 0.71290 1.00000
  Tl1 Tl 0.50000 0.33778 0.66222 1.00000
  Tl2 Tl 0.50000 0.66222 0.33778 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.63837 0.98581 0.73744 1.00000
  In3 In 0.36163 0.01419 0.26256 1.00000
  In4 In 0.63837 0.73744 0.98581 1.00000
  In5 In 0.36163 0.26256 0.01419 1.00000
  In6 In 0.84609 0.87835 0.42946 1.00000
  In7 In 0.15391 0.12165 0.57054 1.00000
  In8 In 0.84609 0.42946 0.87835 1.00000
  In9 In 0.15391 0.57054 0.12165 1.00000
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