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Na4VS8

Alexandria ALEX

Alex-ID: agm097510331 · 空间群: P1 (#1)

基础信息

化学式
Na4VS8
Alex-ID
agm097510331
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
344.38
ų
晶胞参数 a
4.2093
Å
晶胞参数 b
9.1900
Å
晶胞参数 c
10.0287
Å
α 角
115.48
°
β 角
100.35
°
γ 角
84.09
°

组成

元素组成(原子分数)
组成信息
化学式
Na4VS8
Na
4.00 · 30.8%
V
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1879
eV/atom
形成能
-0.9918
eV/atom
校正后总能量
-60.3079
eV
原始总能量
-55.0002
eV

电子结构

间接带隙
0.2134
eV
直接带隙
0.3527
eV
费米能级态密度
1.4972
总磁矩
0.9633
μB

其他信息

原型 ID

AB4C8_1403_spg2

分解产物

VS4 Na3VS4 Na2S5

计算时间

2025-06-16 22:25:50

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: agm097510331).

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 agm097510331
data_agm097510331
_cell_length_a     4.20927
_cell_length_b     9.18999
_cell_length_c     10.02872
_cell_angle_alpha  115.47548
_cell_angle_beta   100.35091
_cell_angle_gamma  84.09034
_cell_volume       344.37923
_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
  Na1 Na 0.98771 0.87625 0.76796 1.00000
  Na2 Na 0.02761 0.97481 0.44230 1.00000
  Na3 Na 0.02145 0.53675 0.26553 1.00000
  Na4 Na 0.96762 0.44571 0.56799 1.00000
  V1 V 0.52702 0.09041 0.08371 1.00000
  S1 S 0.40776 0.27654 0.31360 1.00000
  S2 S 0.46506 0.11352 0.85641 1.00000
  S3 S 0.53303 0.74130 0.42385 1.00000
  S4 S 0.57784 0.81356 0.95350 1.00000
  S5 S 0.49117 0.32637 0.05007 1.00000
  S6 S 0.47709 0.21046 0.49149 1.00000
  S7 S 0.54544 0.90735 0.18017 1.00000
  S8 S 0.47121 0.68698 0.60342 1.00000
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