V2SiH4

Alexandria ALEX

Alex-ID: agm098558757 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V2SiH4

Alex-ID

agm098558757

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

215.70

Å³

晶胞参数 a

4.8588

晶胞参数 b

5.1974

晶胞参数 c

8.7818

α 角

79.07

β 角

95.75

γ 角

85.84

组成

元素组成（原子分数）

组成信息

化学式

V2SiH4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.2428

eV/atom

形成能

-0.0871

eV/atom

校正后总能量

-148.9166

原始总能量

-148.9166

电子结构

间接带隙

0.0000

直接带隙

0.0786

费米能级态密度

10.2913

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_6305_spg1

分解产物

VH2 SiH20 V5Si3H

计算时间

2025-04-29 17:25:32

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: agm098558757).

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 agm098558757
data_agm098558757
_cell_length_a     4.85880
_cell_length_b     5.19745
_cell_length_c     8.78176
_cell_angle_alpha  79.07033
_cell_angle_beta   95.74738
_cell_angle_gamma  85.84414
_cell_volume       215.70036
_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 0.66505 0.98852 0.54617 1.00000
  V2 V 0.86068 0.77107 0.30450 1.00000
  V3 V 0.24895 0.89517 0.72472 1.00000
  V4 V 0.09757 0.26683 0.40638 1.00000
  V5 V 0.77268 0.56309 0.85761 1.00000
  V6 V 0.56324 0.29206 0.19226 1.00000
  V7 V 0.25861 0.37241 0.89963 1.00000
  V8 V 0.46940 0.80719 0.05803 1.00000
  Si1 Si 0.65811 0.07552 0.83687 1.00000
  Si2 Si 0.03473 0.47168 0.12958 1.00000
  Si3 Si 0.98328 0.57755 0.60192 1.00000
  Si4 Si 0.34880 0.90024 0.32506 1.00000
  H1 H 0.31804 0.12911 0.07623 1.00000
  H2 H 0.93164 0.23406 0.92097 1.00000
  H3 H 0.74106 0.00062 0.12006 1.00000
  H4 H 0.14293 0.72094 0.90906 1.00000
  H5 H 0.18770 0.60673 0.38772 1.00000
  H6 H 0.38629 0.76818 0.57201 1.00000
  H7 H 0.82131 0.29464 0.52119 1.00000
  H8 H 0.35255 0.16718 0.58260 1.00000
  H9 H 0.89853 0.04266 0.70330 1.00000
  H10 H 0.11134 0.79992 0.14648 1.00000
  H11 H 0.17749 0.23530 0.73576 1.00000
  H12 H 0.81247 0.09193 0.35610 1.00000
  H13 H 0.72866 0.42671 0.69330 1.00000
  H14 H 0.45573 0.32676 0.38178 1.00000
  H15 H 0.42830 0.56788 0.75929 1.00000
  H16 H 0.54484 0.60606 0.25144 1.00000

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