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Na3AlSiTe4

Alexandria ALEX

Alex-ID: agm005254014 · 空间群: Cm (#8)

基础信息

化学式
Na3AlSiTe4
Alex-ID
agm005254014
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
325.36
ų
晶胞参数 a
4.2046
Å
晶胞参数 b
8.5105
Å
晶胞参数 c
10.4933
Å
α 角
64.31
°
β 角
89.98
°
γ 角
75.66
°

组成

元素组成(原子分数)
组成信息
化学式
Na3AlSiTe4
Na
3.00 · 33.3%
Al
1.00 · 11.1%
Si
1.00 · 11.1%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1491
eV/atom
形成能
-0.5075
eV/atom
校正后总能量
-30.2601
eV
原始总能量
-30.2601
eV

电子结构

间接带隙
0.5635
eV
直接带隙
0.5641
eV
费米能级态密度
0.0264
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D4_139_spg8

分解产物

NaAlTe2 Na3AlTe3 Na4Si2Te5 Si

计算时间

2023-04-21 04:43:53.010925

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: agm005254014).

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 agm005254014
data_agm005254014
_cell_length_a     4.20464
_cell_length_b     8.51053
_cell_length_c     10.49328
_cell_angle_alpha  64.30738
_cell_angle_beta   89.98213
_cell_angle_gamma  75.66367
_cell_volume       325.35509
_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 0.44409 0.47479 0.59347 1.00000
  Na2 Na 0.19209 0.97708 0.91913 1.00000
  Na3 Na 0.13857 0.08366 0.29711 1.00000
  Al1 Al 0.71691 0.92720 0.63284 1.00000
  Si1 Si 0.96615 0.42795 0.84810 1.00000
  Te1 Te 0.83112 0.69918 0.90953 1.00000
  Te2 Te 0.10078 0.15889 0.57670 1.00000
  Te3 Te 0.57099 0.21809 0.01315 1.00000
  Te4 Te 0.78931 0.78315 0.45997 1.00000
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