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V2CoHgO6

Alexandria ALEX

Alex-ID: agm004976745 · 空间群: C2/c (#15)

基础信息

化学式
V2CoHgO6
Alex-ID
agm004976745
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
375.66
ų
晶胞参数 a
5.9547
Å
晶胞参数 b
8.2598
Å
晶胞参数 c
8.2598
Å
α 角
99.56
°
β 角
77.03
°
γ 角
77.03
°

组成

元素组成(原子分数)
组成信息
化学式
V2CoHgO6
V
4.00 · 20.0%
Co
2.00 · 10.0%
Hg
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-1.8916
eV/atom
校正后总能量
-148.7748
eV
原始总能量
-129.8713
eV

电子结构

间接带隙
1.2945
eV
直接带隙
1.3008
eV
费米能级态密度
-0.0026
总磁矩
6.0007
μB

其他信息

原型 ID

ABC2D6_1576_spg15

分解产物

V2Co2O7 VO2 VHgO3 Hg

计算时间

2023-01-15 11:23:08.943860

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: agm004976745).

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 agm004976745
data_agm004976745
_cell_length_a     5.95465
_cell_length_b     8.25983
_cell_length_c     8.25983
_cell_angle_alpha  99.55524
_cell_angle_beta   77.03444
_cell_angle_gamma  77.03444
_cell_volume       375.65959
_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 0.38063 0.77699 0.61772 1.00000
  V2 V 0.11937 0.38228 0.22301 1.00000
  V3 V 0.61937 0.22301 0.38228 1.00000
  V4 V 0.88063 0.61772 0.77699 1.00000
  Co1 Co 0.25000 0.23577 0.76423 1.00000
  Co2 Co 0.75000 0.76423 0.23577 1.00000
  Hg1 Hg 0.25000 0.89884 0.10116 1.00000
  Hg2 Hg 0.75000 0.10116 0.89884 1.00000
  O1 O 0.30110 0.99146 0.69107 1.00000
  O2 O 0.19890 0.30893 0.00854 1.00000
  O3 O 0.69890 0.00854 0.30893 1.00000
  O4 O 0.80110 0.69107 0.99146 1.00000
  O5 O 0.48594 0.72832 0.40264 1.00000
  O6 O 0.01406 0.59736 0.27168 1.00000
  O7 O 0.51406 0.27168 0.59736 1.00000
  O8 O 0.98594 0.40264 0.72832 1.00000
  O9 O 0.11954 0.70066 0.68046 1.00000
  O10 O 0.38046 0.31954 0.29934 1.00000
  O11 O 0.88046 0.29934 0.31954 1.00000
  O12 O 0.61954 0.68046 0.70066 1.00000
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