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V(SiS3)2

Alexandria ALEX

Alex-ID: agm003496136 · 空间群: C2/c (#15)

基础信息

化学式
V(SiS3)2
Alex-ID
agm003496136
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
368.07
ų
晶胞参数 a
6.1434
Å
晶胞参数 b
7.8382
Å
晶胞参数 c
7.8382
Å
α 角
84.77
°
β 角
81.39
°
γ 角
81.39
°

组成

元素组成(原子分数)
组成信息
化学式
V(SiS3)2
V
2.00 · 11.1%
Si
4.00 · 22.2%
S
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1791
eV/atom
形成能
-1.0074
eV/atom
校正后总能量
-107.5912
eV
原始总能量
-99.6297
eV

电子结构

间接带隙
0.3634
eV
直接带隙
0.3958
eV
费米能级态密度
0.6700
总磁矩
1.9995
μB

其他信息

原型 ID

AB2C6_692_spg15

分解产物

V5S8 SiS2 VS4

计算时间

2022-03-10 21:43:21.926334

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: agm003496136).

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 agm003496136
data_agm003496136
_cell_length_a     6.14344
_cell_length_b     7.83823
_cell_length_c     7.83823
_cell_angle_alpha  84.77424
_cell_angle_beta   81.39240
_cell_angle_gamma  81.39240
_cell_volume       368.07355
_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 0.25000 0.12507 0.87493 1.00000
  V2 V 0.75000 0.87493 0.12507 1.00000
  Si1 Si 0.16247 0.62359 0.77997 1.00000
  Si2 Si 0.33753 0.22003 0.37641 1.00000
  Si3 Si 0.83753 0.37641 0.22003 1.00000
  Si4 Si 0.66247 0.77997 0.62359 1.00000
  S1 S 0.36776 0.70835 0.55003 1.00000
  S2 S 0.13224 0.44997 0.29165 1.00000
  S3 S 0.63224 0.29165 0.44997 1.00000
  S4 S 0.86776 0.55003 0.70835 1.00000
  S5 S 0.84590 0.88209 0.38897 1.00000
  S6 S 0.65410 0.61103 0.11791 1.00000
  S7 S 0.15410 0.11791 0.61103 1.00000
  S8 S 0.34590 0.38897 0.88209 1.00000
  S9 S 0.11342 0.81901 0.96562 1.00000
  S10 S 0.38658 0.03438 0.18099 1.00000
  S11 S 0.88658 0.18099 0.03438 1.00000
  S12 S 0.61342 0.96562 0.81901 1.00000
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