V8RuSe20

Alexandria ALEX

Alex-ID: agm008309765 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

V8RuSe20

Alex-ID

agm008309765

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

644.61

Å³

晶胞参数 a

10.6323

晶胞参数 b

10.6323

晶胞参数 c

19.1368

α 角

78.11

β 角

101.89

γ 角

162.26

组成

元素组成（原子分数）

组成信息

化学式

V8RuSe20

8.00 · 27.6%

1.00 · 3.4%

20.00 · 69.0%

能量与稳定性

凸包上方能量

0.0576

eV/atom

形成能

-0.5744

eV/atom

校正后总能量

-168.6955

原始总能量

-168.6955

电子结构

间接带隙

0.0000

直接带隙

0.0178

费米能级态密度

13.1543

总磁矩

1.2657

μB

其他信息

原型 ID

AB8C20_0_spg12

分解产物

V2Se9 RuSe2 VSe2

计算时间

2024-12-25 16:28:11

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: agm008309765).

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 agm008309765
data_agm008309765
_cell_length_a     10.63225
_cell_length_b     10.63225
_cell_length_c     19.13683
_cell_angle_alpha  78.10589
_cell_angle_beta   101.89411
_cell_angle_gamma  162.26142
_cell_volume       644.60893
_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 0.07760 0.92240 0.41209 1.00000
  V2 V 0.92240 0.07760 0.58791 1.00000
  V3 V 0.33034 0.66966 0.68803 1.00000
  V4 V 0.66966 0.33034 0.31197 1.00000
  V5 V 0.26286 0.73714 0.21522 1.00000
  V6 V 0.73714 0.26286 0.78478 1.00000
  V7 V 0.15827 0.84173 0.94943 1.00000
  V8 V 0.84173 0.15827 0.05057 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.43309 0.56691 0.10046 1.00000
  Se2 Se 0.56691 0.43309 0.89954 1.00000
  Se3 Se 0.39354 0.60646 0.97578 1.00000
  Se4 Se 0.60646 0.39354 0.02422 1.00000
  Se5 Se 0.15204 0.84796 0.81135 1.00000
  Se6 Se 0.84796 0.15204 0.18865 1.00000
  Se7 Se 0.38296 0.61704 0.48989 1.00000
  Se8 Se 0.61704 0.38296 0.51011 1.00000
  Se9 Se 0.21069 0.78931 0.68346 1.00000
  Se10 Se 0.78931 0.21069 0.31654 1.00000
  Se11 Se 0.25410 0.74590 0.07084 1.00000
  Se12 Se 0.74590 0.25410 0.92916 1.00000
  Se13 Se 0.32851 0.67149 0.81895 1.00000
  Se14 Se 0.67149 0.32851 0.18105 1.00000
  Se15 Se 0.48783 0.51217 0.37050 1.00000
  Se16 Se 0.51217 0.48783 0.62950 1.00000
  Se17 Se 0.19834 0.80166 0.41054 1.00000
  Se18 Se 0.80166 0.19834 0.58946 1.00000
  Se19 Se 0.07917 0.92083 0.27901 1.00000
  Se20 Se 0.92083 0.07917 0.72099 1.00000

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