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VCoHg2

Alexandria ALEX

Alex-ID: agm002901092 · 空间群: I-42d (#122)

基础信息

化学式
VCoHg2
Alex-ID
agm002901092
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
153.74
ų
晶胞参数 a
7.3479
Å
晶胞参数 b
7.3479
Å
晶胞参数 c
5.9249
Å
α 角
51.68
°
β 角
51.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VCoHg2
Co
2.00 · 25.0%
Hg
4.00 · 50.0%
V
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9129
eV/atom
形成能
0.8258
eV/atom
校正后总能量
-27.3221
eV
原始总能量
-27.3221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.5271
总磁矩
8.9324
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

V2Co VCo3 Hg

计算时间

2020-06-28 10:42:36

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: agm002901092).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002901092
data_agm002901092
_cell_length_a     7.34789
_cell_length_b     7.34789
_cell_length_c     5.92486
_cell_angle_alpha  51.67726
_cell_angle_beta   51.67726
_cell_angle_gamma  90.00000
_cell_volume       153.73986
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.64872 0.12500 0.25000 1.00000
  Hg2 Hg 0.10128 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.35128 0.75000 1.00000
  Hg4 Hg 0.87500 0.89872 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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