Na7Tl3Sn

Alexandria ALEX

Alex-ID: agm005995243 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Na7Tl3Sn

Alex-ID

agm005995243

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

671.05

Å³

晶胞参数 a

3.3829

晶胞参数 b

13.2716

晶胞参数 c

15.0692

α 角

90.00

β 角

90.00

γ 角

97.32

组成

元素组成（原子分数）

组成信息

化学式

Na7Tl3Sn

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0444

eV/atom

形成能

-0.0928

eV/atom

校正后总能量

-42.7111

原始总能量

-42.7111

电子结构

间接带隙

0.0000

直接带隙

0.0419

费米能级态密度

7.1076

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_166_spg63

分解产物

Na2Tl Na15Sn4 NaTl

计算时间

2023-08-12 06:22:56.866881

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: agm005995243).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995243
data_agm005995243
_cell_length_a     3.38295
_cell_length_b     13.27161
_cell_length_c     15.06919
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  97.32229
_cell_volume       671.04624
_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 0.40423 0.80847 0.75000 1.00000
  Na2 Na 0.59577 0.19153 0.25000 1.00000
  Na3 Na 0.47605 0.95210 0.37935 1.00000
  Na4 Na 0.52395 0.04790 0.62065 1.00000
  Na5 Na 0.52395 0.04790 0.87935 1.00000
  Na6 Na 0.47605 0.95210 0.12065 1.00000
  Na7 Na 0.34279 0.68557 0.41054 1.00000
  Na8 Na 0.65721 0.31443 0.58946 1.00000
  Na9 Na 0.20463 0.40926 0.38333 1.00000
  Na10 Na 0.79537 0.59074 0.61667 1.00000
  Na11 Na 0.79537 0.59074 0.88333 1.00000
  Na12 Na 0.20463 0.40926 0.11667 1.00000
  Na13 Na 0.34279 0.68557 0.08946 1.00000
  Na14 Na 0.65721 0.31443 0.91054 1.00000
  Tl1 Tl 0.08346 0.16692 0.44462 1.00000
  Tl2 Tl 0.91654 0.83308 0.55538 1.00000
  Tl3 Tl 0.21976 0.43952 0.75000 1.00000
  Tl4 Tl 0.78024 0.56048 0.25000 1.00000
  Tl5 Tl 0.08346 0.16692 0.05538 1.00000
  Tl6 Tl 0.91654 0.83308 0.94462 1.00000
  Sn1 Sn 0.89851 0.79701 0.25000 1.00000
  Sn2 Sn 0.10149 0.20299 0.75000 1.00000

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