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K4VS8

Alexandria ALEX

Alex-ID: agm097433115 · 空间群: Pm (#6)

基础信息

化学式
K4VS8
Alex-ID
agm097433115
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
429.94
ų
晶胞参数 a
4.6878
Å
晶胞参数 b
11.2015
Å
晶胞参数 c
10.7806
Å
α 角
130.58
°
β 角
89.76
°
γ 角
90.08
°

组成

元素组成(原子分数)
组成信息
化学式
K4VS8
K
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
0.2197
eV/atom
形成能
-1.0734
eV/atom
校正后总能量
-60.5012
eV
原始总能量
-55.1935
eV

电子结构

间接带隙
0.1259
eV
直接带隙
0.2276
eV
费米能级态密度
4.7307
总磁矩
0.9867
μB

其他信息

原型 ID

AB4C8_1383_spg6

分解产物

K3VS4 VS4 KS3

计算时间

2025-06-22 16:11:29

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: agm097433115).

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 agm097433115
data_agm097433115
_cell_length_a     4.68777
_cell_length_b     11.20151
_cell_length_c     10.78065
_cell_angle_alpha  130.58083
_cell_angle_beta   89.75539
_cell_angle_gamma  90.08356
_cell_volume       429.93677
_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
  K1 K 0.99883 0.92748 0.81669 1.00000
  K2 K 0.00122 0.92580 0.43502 1.00000
  K3 K 0.00045 0.55561 0.87041 1.00000
  K4 K 0.00011 0.50723 0.33124 1.00000
  V1 V 0.49887 0.04324 0.18619 1.00000
  S1 S 0.50228 0.12641 0.44781 1.00000
  S2 S 0.49684 0.16801 0.07849 1.00000
  S3 S 0.50149 0.68500 0.29689 1.00000
  S4 S 0.49889 0.79740 0.91550 1.00000
  S5 S 0.49892 0.30880 0.34272 1.00000
  S6 S 0.50239 0.36803 0.61944 1.00000
  S7 S 0.49931 0.79456 0.11357 1.00000
  S8 S 0.50040 0.79245 0.54604 1.00000
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