导航

HEAS Data Platform · 材料科学计算数据库

Ta2MoS6

Alexandria ALEX

Alex-ID: agm005757218 · 空间群: C2/m (#12)

基础信息

化学式
Ta2MoS6
Alex-ID
agm005757218
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
194.44
ų
晶胞参数 a
3.3578
Å
晶胞参数 b
7.6266
Å
晶胞参数 c
8.5164
Å
α 角
114.06
°
β 角
101.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2MoS6
Ta
2.00 · 22.2%
Mo
1.00 · 11.1%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-1.3742
eV/atom
校正后总能量
-71.6688
eV
原始总能量
-67.6880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
3.0863
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1810_spg12

分解产物

MoS2 TaS2

计算时间

2023-07-09 16:53:19.661233

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: agm005757218).

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 agm005757218
data_agm005757218
_cell_length_a     3.35776
_cell_length_b     7.62658
_cell_length_c     8.51644
_cell_angle_alpha  114.06307
_cell_angle_beta   101.36940
_cell_angle_gamma  90.00000
_cell_volume       194.44157
_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
  Ta1 Ta 0.84939 0.69839 0.69878 1.00000
  Ta2 Ta 0.15061 0.30161 0.30122 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33872 0.91867 0.67745 1.00000
  S2 S 0.99876 0.23796 0.99753 1.00000
  S3 S 0.67711 0.55990 0.35422 1.00000
  S4 S 0.00124 0.76204 0.00247 1.00000
  S5 S 0.66128 0.08133 0.32255 1.00000
  S6 S 0.32289 0.44010 0.64578 1.00000
获取直接链接