导航

HEAS Data Platform · 材料科学计算数据库

Nb2VS6

Alexandria ALEX

Alex-ID: agm005757284 · 空间群: C2/m (#12)

基础信息

化学式
Nb2VS6
Alex-ID
agm005757284
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
192.71
ų
晶胞参数 a
3.3429
Å
晶胞参数 b
7.6333
Å
晶胞参数 c
8.4234
Å
α 角
113.32
°
β 角
101.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2VS6
Nb
2.00 · 22.2%
V
1.00 · 11.1%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-1.3842
eV/atom
校正后总能量
-66.4805
eV
原始总能量
-62.4997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.7422
总磁矩
1.3382
μB

其他信息

原型 ID

AB2C6_1810_spg12

分解产物

VS4 Nb4VS8

计算时间

2023-07-09 17:46:48.291249

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: agm005757284).

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 agm005757284
data_agm005757284
_cell_length_a     3.34291
_cell_length_b     7.63328
_cell_length_c     8.42337
_cell_angle_alpha  113.32481
_cell_angle_beta   101.44522
_cell_angle_gamma  90.00001
_cell_volume       192.71266
_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
  Nb1 Nb 0.84103 0.67714 0.68206 1.00000
  Nb2 Nb 0.15897 0.32286 0.31794 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  S1 S 0.34314 0.91665 0.68627 1.00000
  S2 S 0.00075 0.22795 0.00149 1.00000
  S3 S 0.67287 0.57393 0.34573 1.00000
  S4 S 0.99925 0.77205 0.99851 1.00000
  S5 S 0.65686 0.08335 0.31373 1.00000
  S6 S 0.32713 0.42607 0.65427 1.00000
获取直接链接