V4FeS8

Alexandria ALEX

Alex-ID: agm059644741 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

V4FeS8

Alex-ID

agm059644741

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

398.09

Å³

晶胞参数 a

6.3609

晶胞参数 b

6.3609

晶胞参数 c

11.3610

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

V4FeS8

8.00 · 30.8%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0133

eV/atom

形成能

-1.2951

eV/atom

校正后总能量

-189.5866

原始总能量

-178.9712

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

10.6416

总磁矩

0.9754

μB

其他信息

原型 ID

AB4C8_24_spg194

分解产物

FeS2 V5S8 FeS

计算时间

2025-01-29 15:07:18

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: agm059644741).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm059644741
data_agm059644741
_cell_length_a     6.36088
_cell_length_b     6.36088
_cell_length_c     11.36103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.09142
_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 0.25000 1.00000
  V2 V 0.00000 0.00000 0.75000 1.00000
  V3 V 0.50771 0.01543 0.25000 1.00000
  V4 V 0.98457 0.49229 0.25000 1.00000
  V5 V 0.50771 0.49229 0.25000 1.00000
  V6 V 0.49229 0.98457 0.75000 1.00000
  V7 V 0.01543 0.50771 0.75000 1.00000
  V8 V 0.49229 0.50771 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33333 0.66667 0.88375 1.00000
  S2 S 0.66667 0.33333 0.11625 1.00000
  S3 S 0.66667 0.33333 0.38375 1.00000
  S4 S 0.33333 0.66667 0.61625 1.00000
  S5 S 0.16522 0.83478 0.37837 1.00000
  S6 S 0.16522 0.33044 0.37837 1.00000
  S7 S 0.66956 0.83478 0.37837 1.00000
  S8 S 0.83478 0.16522 0.62163 1.00000
  S9 S 0.83478 0.66956 0.62163 1.00000
  S10 S 0.33044 0.16522 0.62163 1.00000
  S11 S 0.83478 0.16522 0.87837 1.00000
  S12 S 0.83478 0.66956 0.87837 1.00000
  S13 S 0.33044 0.16522 0.87837 1.00000
  S14 S 0.16522 0.83478 0.12163 1.00000
  S15 S 0.16522 0.33044 0.12163 1.00000
  S16 S 0.66956 0.83478 0.12163 1.00000

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