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Te2MoWS2

Alexandria ALEX

Alex-ID: agm005237644 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式
Te2MoWS2
Alex-ID
agm005237644
元素数
4
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
364.37
ų
晶胞参数 a
3.3577
Å
晶胞参数 b
3.3577
Å
晶胞参数 c
37.3184
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
Te2MoWS2
Te
4.00 · 33.3%
Mo
2.00 · 16.7%
W
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-0.6553
eV/atom
校正后总能量
-84.5081
eV
原始总能量
-81.8543
eV

电子结构

间接带隙
0.1068
eV
直接带隙
0.2751
eV
费米能级态密度
1.3733
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_973_spg156

分解产物

Te2Mo WS2

计算时间

2024-10-08 19:56:02

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: agm005237644).

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 agm005237644
data_agm005237644
_cell_length_a     3.35770
_cell_length_b     3.35770
_cell_length_c     37.31838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       364.36582
_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 0.71265 1.00000
  Te2 Te 0.33333 0.66667 0.03770 1.00000
  Te3 Te 0.33333 0.66667 0.13906 1.00000
  Te4 Te 0.00000 0.00000 0.61062 1.00000
  Mo1 Mo 0.00000 0.00000 0.08837 1.00000
  Mo2 Mo 0.00000 0.00000 0.46716 1.00000
  W1 W 0.33333 0.66667 0.28573 1.00000
  W2 W 0.33333 0.66667 0.66166 1.00000
  S1 S 0.00000 0.00000 0.32640 1.00000
  S2 S 0.33333 0.66667 0.42666 1.00000
  S3 S 0.33333 0.66667 0.50768 1.00000
  S4 S 0.00000 0.00000 0.24506 1.00000
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