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NaTl3S2

Alexandria ALEX

Alex-ID: agm005692858 · 空间群: C2/m (#12)

基础信息

化学式
NaTl3S2
Alex-ID
agm005692858
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
370.19
ų
晶胞参数 a
4.3007
Å
晶胞参数 b
8.7526
Å
晶胞参数 c
10.5460
Å
α 角
76.93
°
β 角
78.23
°
γ 角
75.78
°

组成

元素组成(原子分数)
组成信息
化学式
NaTl3S2
Na
2.00 · 16.7%
Tl
6.00 · 50.0%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-0.7380
eV/atom
校正后总能量
-42.2020
eV
原始总能量
-39.5481
eV

电子结构

间接带隙
1.0933
eV
直接带隙
1.3861
eV
费米能级态密度
-0.0027
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_82_spg12

分解产物

Tl2S Na2S

计算时间

2023-08-23 00:08:38.551027

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: agm005692858).

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 agm005692858
data_agm005692858
_cell_length_a     4.30075
_cell_length_b     8.75264
_cell_length_c     10.54597
_cell_angle_alpha  76.93366
_cell_angle_beta   78.23462
_cell_angle_gamma  75.77781
_cell_volume       370.19463
_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 0.41865 0.50112 0.66159 1.00000
  Na2 Na 0.58135 0.49888 0.33841 1.00000
  Tl1 Tl 0.05470 0.13682 0.75377 1.00000
  Tl2 Tl 0.94530 0.86318 0.24623 1.00000
  Tl3 Tl 0.65305 0.70700 0.98689 1.00000
  Tl4 Tl 0.34695 0.29300 0.01311 1.00000
  Tl5 Tl 0.76327 0.84186 0.63161 1.00000
  Tl6 Tl 0.23673 0.15814 0.36839 1.00000
  S1 S 0.85789 0.45192 0.83230 1.00000
  S2 S 0.14211 0.54808 0.16770 1.00000
  S3 S 0.61408 0.22492 0.54691 1.00000
  S4 S 0.38592 0.77508 0.45309 1.00000
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