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Li3Ta2NbS6

Alexandria ALEX

Alex-ID: agm012292129 · 空间群: C2/m (#12)

基础信息

化学式
Li3Ta2NbS6
Alex-ID
agm012292129
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
195.59
ų
晶胞参数 a
8.3763
Å
晶胞参数 b
8.3763
Å
晶胞参数 c
7.5502
Å
α 角
68.24
°
β 角
68.24
°
γ 角
23.51
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Ta2NbS6
Li
3.00 · 25.0%
Ta
2.00 · 16.7%
Nb
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1435
eV/atom
形成能
-1.4785
eV/atom
校正后总能量
-82.0238
eV
原始总能量
-78.0430
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0542
eV
费米能级态密度
2.3568
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

LiTaS2 LiNbS2

计算时间

2024-05-29 16:23:02.993461

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: agm012292129).

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 agm012292129
data_agm012292129
_cell_length_a     8.37632
_cell_length_b     8.37632
_cell_length_c     7.55016
_cell_angle_alpha  68.23921
_cell_angle_beta   68.23921
_cell_angle_gamma  23.51098
_cell_volume       195.58877
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.83204 0.83204 0.30018 1.00000
  Li3 Li 0.16796 0.16796 0.69982 1.00000
  Ta1 Ta 0.85357 0.85357 0.78711 1.00000
  Ta2 Ta 0.14643 0.14643 0.21289 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33324 0.33324 0.57067 1.00000
  S2 S 0.67711 0.67711 0.94261 1.00000
  S3 S 0.66676 0.66676 0.42933 1.00000
  S4 S 0.99417 0.99417 0.25000 1.00000
  S5 S 0.00583 0.00583 0.75000 1.00000
  S6 S 0.32289 0.32289 0.05739 1.00000
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