V2Si2Hg15

Alexandria ALEX

Alex-ID: agm008713430 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

V2Si2Hg15

Alex-ID

agm008713430

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

468.90

Å³

晶胞参数 a

6.9560

晶胞参数 b

7.2195

晶胞参数 c

9.5611

α 角

79.04

β 角

94.33

γ 角

86.92

组成

元素组成（原子分数）

组成信息

化学式

V2Si2Hg15

2.00 · 10.5%

15.00 · 78.9%

能量与稳定性

凸包上方能量

0.3969

eV/atom

形成能

0.2827

eV/atom

校正后总能量

-29.1260

原始总能量

-29.1260

电子结构

间接带隙

0.0000

直接带隙

0.0061

费米能级态密度

10.0251

总磁矩

4.8987

μB

其他信息

原型 ID

A2B2C15_77_spg2

分解产物

VSi2 V5Si3 Hg

计算时间

2024-06-02 00:06:25.276496

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: agm008713430).

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 agm008713430
data_agm008713430
_cell_length_a     6.95604
_cell_length_b     7.21952
_cell_length_c     9.56110
_cell_angle_alpha  79.03511
_cell_angle_beta   94.32815
_cell_angle_gamma  86.92188
_cell_volume       468.90416
_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 0.76653 0.18776 0.63422 1.00000
  V2 V 0.23347 0.81224 0.36578 1.00000
  Si1 Si 0.82004 0.47857 0.74131 1.00000
  Si2 Si 0.17996 0.52143 0.25869 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.93142 0.15066 0.37225 1.00000
  Hg5 Hg 0.25553 0.09664 0.10871 1.00000
  Hg6 Hg 0.59246 0.83674 0.60023 1.00000
  Hg7 Hg 0.74447 0.90336 0.89129 1.00000
  Hg8 Hg 0.40754 0.16326 0.39977 1.00000
  Hg9 Hg 0.06858 0.84934 0.62775 1.00000
  Hg10 Hg 0.89592 0.85216 0.18824 1.00000
  Hg11 Hg 0.35984 0.67650 0.87298 1.00000
  Hg12 Hg 0.50762 0.72835 0.17295 1.00000
  Hg13 Hg 0.10408 0.14784 0.81176 1.00000
  Hg14 Hg 0.64016 0.32350 0.12702 1.00000
  Hg15 Hg 0.49238 0.27165 0.82705 1.00000

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