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VS2

Alexandria ALEX

Alex-ID: agm005248136 · 空间群: Cmmm (#65)

基础信息

化学式
VS2
Alex-ID
agm005248136
元素数
2
位点数
3
空间群
Cmmm (#65)
晶系
orthorhombic
体积
55.05
ų
晶胞参数 a
2.9057
Å
晶胞参数 b
2.8858
Å
晶胞参数 c
7.9436
Å
α 角
124.24
°
β 角
91.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VS2
S
2.00 · 66.7%
V
1.00 · 33.3%

能量与稳定性

凸包上方能量
0.3380
eV/atom
形成能
-0.9786
eV/atom
校正后总能量
-20.3094
eV
原始总能量
-18.9824
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
1.7785
总磁矩
0.5451
μB

其他信息

原型 ID

AB2_371_spg65

分解产物

V5S8 VS4

计算时间

2022-12-08 06:15:39

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: agm005248136).

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 agm005248136
data_agm005248136
_cell_length_a     2.90571
_cell_length_b     2.88583
_cell_length_c     7.94360
_cell_angle_alpha  124.23783
_cell_angle_beta   91.06854
_cell_angle_gamma  90.00106
_cell_volume       55.05322
_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
  S1 S 0.99493 0.67213 0.28289 1.00000
  S2 S 0.01667 0.34258 0.71560 1.00000
  V1 V 0.50562 0.50760 0.49926 1.00000
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