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TeMoWSeS2

Alexandria ALEX

Alex-ID: agm005255204 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式
TeMoWSeS2
Alex-ID
agm005255204
元素数
5
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
304.45
ų
晶胞参数 a
3.3057
Å
晶胞参数 b
3.3057
Å
晶胞参数 c
32.1700
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
TeMoWSeS2
Te
2.00 · 16.7%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
Se
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0701
eV/atom
形成能
-0.8028
eV/atom
校正后总能量
-86.9762
eV
原始总能量
-84.3224
eV

电子结构

间接带隙
0.1359
eV
直接带隙
0.5880
eV
费米能级态密度
0.7784
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE2_348_spg156

分解产物

Te2Mo MoSe2 WS2

计算时间

2023-05-06 11:11:14.911319

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: agm005255204).

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 agm005255204
data_agm005255204
_cell_length_a     3.30574
_cell_length_b     3.30574
_cell_length_c     32.17000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.45217
_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
  Te1 Te 0.00000 0.00000 0.31903 1.00000
  Te2 Te 0.00000 0.00000 0.19997 1.00000
  Mo1 Mo 0.00000 0.00000 0.03240 1.00000
  Mo2 Mo 0.33333 0.66667 0.25952 1.00000
  W1 W 0.00000 0.00000 0.49434 1.00000
  W2 W 0.33333 0.66667 0.71667 1.00000
  Se1 Se 0.33333 0.66667 0.44184 1.00000
  Se2 Se 0.33333 0.66667 0.54683 1.00000
  S1 S 0.00000 0.00000 0.76436 1.00000
  S2 S 0.33333 0.66667 0.98493 1.00000
  S3 S 0.33333 0.66667 0.07987 1.00000
  S4 S 0.00000 0.00000 0.66899 1.00000
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