导航

HEAS Data Platform · 材料科学计算数据库

V5NiS8

Alexandria ALEX

Alex-ID: agm006117799 · 空间群: F-43m (#216)

基础信息

化学式
V5NiS8
Alex-ID
agm006117799
元素数
3
位点数
14
空间群
F-43m (#216)
晶系
cubic
体积
237.67
ų
晶胞参数 a
6.9528
Å
晶胞参数 b
6.9528
Å
晶胞参数 c
6.9528
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
V5NiS8
V
5.00 · 35.7%
Ni
1.00 · 7.1%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-1.2115
eV/atom
校正后总能量
-101.3576
eV
原始总能量
-96.0499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0736
eV
费米能级态密度
5.6360
总磁矩
7.0679
μB

其他信息

原型 ID

AB5C8_44_spg216

分解产物

V2S3 VNi3S4 Ni

计算时间

2023-08-11 08:06:27.342595

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: agm006117799).

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 agm006117799
data_agm006117799
_cell_length_a     6.95283
_cell_length_b     6.95283
_cell_length_c     6.95283
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       237.66766
_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 0.00000 0.00000 1.00000
  V2 V 0.60809 0.60809 0.17574 1.00000
  V3 V 0.60809 0.60809 0.60809 1.00000
  V4 V 0.17574 0.60809 0.60809 1.00000
  V5 V 0.60809 0.17574 0.60809 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  S1 S 0.37473 0.87580 0.37473 1.00000
  S2 S 0.87580 0.37473 0.37473 1.00000
  S3 S 0.37473 0.37473 0.37473 1.00000
  S4 S 0.37473 0.37473 0.87580 1.00000
  S5 S 0.86419 0.86419 0.40743 1.00000
  S6 S 0.40743 0.86419 0.86419 1.00000
  S7 S 0.86419 0.86419 0.86419 1.00000
  S8 S 0.86419 0.40743 0.86419 1.00000
获取直接链接