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Na6TlSe4

Alexandria ALEX

Alex-ID: agm006099208 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Na6TlSe4
Alex-ID
agm006099208
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
278.89
ų
晶胞参数 a
4.1302
Å
晶胞参数 b
8.8301
Å
晶胞参数 c
8.8301
Å
α 角
120.00
°
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
Na6TlSe4
Na
6.00 · 54.5%
Tl
1.00 · 9.1%
Se
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0764
eV/atom
形成能
-0.8548
eV/atom
校正后总能量
-33.6457
eV
原始总能量
-33.6457
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
3.9895
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C6_96_spg187

分解产物

NaTlSe Na7Tl3Se8 Na2Se

计算时间

2023-10-06 14:11:00

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: agm006099208).

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 agm006099208
data_agm006099208
_cell_length_a     4.13023
_cell_length_b     8.83013
_cell_length_c     8.83013
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.89375
_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 0.53779 0.07557 1.00000
  Na2 Na 0.50000 0.60094 0.80047 1.00000
  Na3 Na 0.00000 0.53779 0.46221 1.00000
  Na4 Na 0.00000 0.92443 0.46221 1.00000
  Na5 Na 0.50000 0.19953 0.80047 1.00000
  Na6 Na 0.50000 0.19953 0.39906 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.83029 0.66058 1.00000
  Se2 Se 0.50000 0.33942 0.16971 1.00000
  Se3 Se 0.50000 0.83029 0.16971 1.00000
  Se4 Se 0.00000 0.33333 0.66667 1.00000
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