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NaLi2TeS4

Alexandria ALEX

Alex-ID: agm004869995 · 空间群: Imma (#74)

基础信息

化学式
NaLi2TeS4
Alex-ID
agm004869995
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
313.18
ų
晶胞参数 a
7.6139
Å
晶胞参数 b
7.6139
Å
晶胞参数 c
7.8823
Å
α 角
121.16
°
β 角
121.16
°
γ 角
89.43
°

组成

元素组成(原子分数)
组成信息
化学式
NaLi2TeS4
Na
2.00 · 12.5%
Li
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1758
eV/atom
形成能
-0.9062
eV/atom
校正后总能量
-64.0963
eV
原始总能量
-58.7886
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.1821
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

NaS6 Li2TeS3 Na2TeS3 Li2S

计算时间

2022-07-16 20:25:11.962884

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: agm004869995).

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 agm004869995
data_agm004869995
_cell_length_a     7.61387
_cell_length_b     7.61387
_cell_length_c     7.88232
_cell_angle_alpha  121.16192
_cell_angle_beta   121.16200
_cell_angle_gamma  89.42571
_cell_volume       313.17957
_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 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.26078 0.77496 0.01781 1.00000
  S2 S 0.72504 0.23923 0.48219 1.00000
  S3 S 0.27496 0.76076 0.51781 1.00000
  S4 S 0.73924 0.22504 0.98220 1.00000
  S5 S 0.74109 0.75869 0.99351 1.00000
  S6 S 0.74131 0.75891 0.50649 1.00000
  S7 S 0.25869 0.24109 0.49351 1.00000
  S8 S 0.25891 0.24131 0.00649 1.00000
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