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V6ZnS8

Alexandria ALEX

Alex-ID: agm072173288 · 空间群: R-3 (#148)

基础信息

化学式
V6ZnS8
Alex-ID
agm072173288
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
254.68
ų
晶胞参数 a
6.3476
Å
晶胞参数 b
6.3476
Å
晶胞参数 c
6.3476
Å
α 角
92.99
°
β 角
92.99
°
γ 角
92.99
°

组成

元素组成(原子分数)
组成信息
化学式
V6ZnS8
V
6.00 · 40.0%
Zn
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-1.2080
eV/atom
校正后总能量
-107.1297
eV
原始总能量
-101.8220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
13.8825
总磁矩
2.3555
μB

其他信息

原型 ID

AB6C8_61_spg2

分解产物

V5S4 ZnS V3S4

计算时间

2024-10-07 08:54:37.417367

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: agm072173288).

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 agm072173288
data_agm072173288
_cell_length_a     6.34759
_cell_length_b     6.34759
_cell_length_c     6.34759
_cell_angle_alpha  92.98755
_cell_angle_beta   92.98755
_cell_angle_gamma  92.98755
_cell_volume       254.67586
_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 0.54835 0.40316 0.20627 1.00000
  V2 V 0.20627 0.54835 0.40316 1.00000
  V3 V 0.40316 0.20627 0.54835 1.00000
  V4 V 0.45165 0.59684 0.79373 1.00000
  V5 V 0.79373 0.45165 0.59684 1.00000
  V6 V 0.59684 0.79373 0.45165 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.21866 0.21866 0.21866 1.00000
  S2 S 0.78134 0.78134 0.78134 1.00000
  S3 S 0.13652 0.38945 0.72099 1.00000
  S4 S 0.72099 0.13652 0.38945 1.00000
  S5 S 0.38945 0.72099 0.13652 1.00000
  S6 S 0.86348 0.61055 0.27901 1.00000
  S7 S 0.27901 0.86348 0.61055 1.00000
  S8 S 0.61055 0.27901 0.86348 1.00000
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