K(V3S4)4

Alexandria ALEX

Alex-ID: agm017794632 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K(V3S4)4

Alex-ID

agm017794632

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

471.48

Å³

晶胞参数 a

6.4878

晶胞参数 b

9.1656

晶胞参数 c

9.7137

α 角

118.13

β 角

109.50

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

K(V3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-1.4116

eV/atom

校正后总能量

-217.5015

原始总能量

-206.8861

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.8425

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

K(V3S4)4

计算时间

2024-09-25 05:21:49.931949

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: agm017794632).

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 agm017794632
data_agm017794632
_cell_length_a     6.48783
_cell_length_b     9.16563
_cell_length_c     9.71368
_cell_angle_alpha  118.13449
_cell_angle_beta   109.50073
_cell_angle_gamma  89.99299
_cell_volume       471.48165
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.68100 0.62657 0.11736 1.00000
  V2 V 0.18588 0.62894 0.11722 1.00000
  V3 V 0.88555 0.88403 0.51027 1.00000
  V4 V 0.37422 0.88185 0.51093 1.00000
  V5 V 0.80576 0.48848 0.37082 1.00000
  V6 V 0.31599 0.49008 0.37371 1.00000
  V7 V 0.81412 0.37106 0.88278 1.00000
  V8 V 0.31900 0.37343 0.88264 1.00000
  V9 V 0.62578 0.11815 0.48907 1.00000
  V10 V 0.11445 0.11597 0.48973 1.00000
  V11 V 0.68401 0.50992 0.62629 1.00000
  V12 V 0.19424 0.51152 0.62918 1.00000
  S1 S 0.27550 0.94825 0.29837 1.00000
  S2 S 0.77137 0.94569 0.29228 1.00000
  S3 S 0.45148 0.70715 0.65381 1.00000
  S4 S 0.95143 0.70236 0.64971 1.00000
  S5 S 0.15372 0.35046 0.05301 1.00000
  S6 S 0.65042 0.34653 0.05297 1.00000
  S7 S 0.22863 0.05431 0.70772 1.00000
  S8 S 0.72450 0.05175 0.70163 1.00000
  S9 S 0.04857 0.29764 0.35029 1.00000
  S10 S 0.54852 0.29285 0.34619 1.00000
  S11 S 0.34958 0.65347 0.94703 1.00000
  S12 S 0.84628 0.64954 0.94699 1.00000
  S13 S 0.45774 0.33133 0.66508 1.00000
  S14 S 0.95932 0.33519 0.66786 1.00000
  S15 S 0.04068 0.66481 0.33214 1.00000
  S16 S 0.54226 0.66867 0.33492 1.00000

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