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V2S5

Alexandria ALEX

Alex-ID: agm005251986 · 空间群: Pmmn (#59)

基础信息

化学式
V2S5
Alex-ID
agm005251986
元素数
2
位点数
14
空间群
Pmmn (#59)
晶系
orthorhombic
体积
389.11
ų
晶胞参数 a
4.3183
Å
晶胞参数 b
6.4714
Å
晶胞参数 c
13.9238
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V2S5
V
4.00 · 28.6%
S
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.2522
eV/atom
形成能
-0.9810
eV/atom
校正后总能量
-91.4836
eV
原始总能量
-84.8490
eV

电子结构

间接带隙
0.5581
eV
直接带隙
0.5581
eV
费米能级态密度
-0.4699
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_58_spg59

分解产物

V5S8 VS4

计算时间

2023-05-06 21:12:14.423128

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: agm005251986).

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 agm005251986
data_agm005251986
_cell_length_a     4.31830
_cell_length_b     6.47143
_cell_length_c     13.92383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.10989
_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
  V1 V 0.00000 0.60059 0.64807 1.00000
  V2 V 0.50000 0.39941 0.85193 1.00000
  V3 V 0.50000 0.39941 0.14807 1.00000
  V4 V 0.00000 0.60059 0.35193 1.00000
  S1 S 0.50000 0.47808 0.68151 1.00000
  S2 S 0.00000 0.52192 0.81849 1.00000
  S3 S 0.00000 0.52192 0.18151 1.00000
  S4 S 0.50000 0.47808 0.31849 1.00000
  S5 S 0.00000 0.91153 0.36229 1.00000
  S6 S 0.50000 0.08847 0.13771 1.00000
  S7 S 0.50000 0.08847 0.86229 1.00000
  S8 S 0.50000 0.53616 0.00000 1.00000
  S9 S 0.00000 0.46384 0.50000 1.00000
  S10 S 0.00000 0.91153 0.63771 1.00000
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