Cs(V3Se4)4

Alexandria ALEX

Alex-ID: agm017809126 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs(V3Se4)4

Alex-ID

agm017809126

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

571.01

Å³

晶胞参数 a

6.8470

晶胞参数 b

9.7761

晶胞参数 c

10.3807

α 角

118.02

β 角

108.83

γ 角

89.96

组成

元素组成（原子分数）

组成信息

化学式

Cs(V3Se4)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

0.0047

eV/atom

形成能

-0.7559

eV/atom

校正后总能量

-188.0491

原始总能量

-188.0491

电子结构

间接带隙

0.0000

直接带隙

0.0133

费米能级态密度

17.1246

总磁矩

3.1665

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

V9Se8 Cs3VSe4 V3Se4

计算时间

2025-03-13 03:31:24

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: agm017809126).

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 agm017809126
data_agm017809126
_cell_length_a     6.84705
_cell_length_b     9.77613
_cell_length_c     10.38071
_cell_angle_alpha  118.02324
_cell_angle_beta   108.82884
_cell_angle_gamma  89.96210
_cell_volume       571.01153
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  V1 V 0.65955 0.61276 0.10773 1.00000
  V2 V 0.20263 0.62963 0.11634 1.00000
  V3 V 0.90046 0.89228 0.50751 1.00000
  V4 V 0.35776 0.88127 0.51163 1.00000
  V5 V 0.80435 0.48804 0.36892 1.00000
  V6 V 0.30901 0.49259 0.37395 1.00000
  V7 V 0.79737 0.37037 0.88366 1.00000
  V8 V 0.34045 0.38724 0.89227 1.00000
  V9 V 0.64224 0.11873 0.48836 1.00000
  V10 V 0.09954 0.10772 0.49249 1.00000
  V11 V 0.69099 0.50741 0.62605 1.00000
  V12 V 0.19565 0.51196 0.63108 1.00000
  Se1 Se 0.28103 0.95221 0.30672 1.00000
  Se2 Se 0.76758 0.94080 0.28270 1.00000
  Se3 Se 0.45486 0.70594 0.65318 1.00000
  Se4 Se 0.95348 0.70113 0.64293 1.00000
  Se5 Se 0.15281 0.35532 0.05004 1.00000
  Se6 Se 0.64870 0.33654 0.05513 1.00000
  Se7 Se 0.23242 0.05920 0.71730 1.00000
  Se8 Se 0.71897 0.04779 0.69328 1.00000
  Se9 Se 0.04652 0.29887 0.35707 1.00000
  Se10 Se 0.54514 0.29406 0.34682 1.00000
  Se11 Se 0.35130 0.66346 0.94487 1.00000
  Se12 Se 0.84719 0.64468 0.94996 1.00000
  Se13 Se 0.45516 0.32646 0.66075 1.00000
  Se14 Se 0.96508 0.33690 0.67615 1.00000
  Se15 Se 0.03492 0.66310 0.32385 1.00000
  Se16 Se 0.54484 0.67354 0.33925 1.00000

获取直接链接