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V2HgO4

Alexandria ALEX

Alex-ID: agm003457779 · 空间群: I4_1/a (#88)

基础信息

化学式
V2HgO4
Alex-ID
agm003457779
元素数
3
位点数
14
空间群
I4_1/a (#88)
晶系
tetragonal
体积
178.66
ų
晶胞参数 a
6.2911
Å
晶胞参数 b
6.2911
Å
晶胞参数 c
6.2950
Å
α 角
119.06
°
β 角
119.05
°
γ 角
91.61
°

组成

元素组成(原子分数)
组成信息
化学式
V2HgO4
V
4.00 · 28.6%
Hg
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1509
eV/atom
形成能
-1.9560
eV/atom
校正后总能量
-104.2459
eV
原始总能量
-91.8996
eV

电子结构

间接带隙
0.3578
eV
直接带隙
0.9020
eV
费米能级态密度
0.5362
总磁矩
8.0009
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

Hg VO2

计算时间

2022-02-18 17:25:08.918982

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: agm003457779).

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 agm003457779
data_agm003457779
_cell_length_a     6.29106
_cell_length_b     6.29107
_cell_length_c     6.29502
_cell_angle_alpha  119.05844
_cell_angle_beta   119.04920
_cell_angle_gamma  91.61341
_cell_volume       178.66267
_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 0.62500 0.37500 0.75000 1.00000
  V2 V 0.62500 0.87500 0.25001 1.00000
  V3 V 0.62500 0.37500 0.25000 1.00000
  V4 V 0.12500 0.37500 0.75000 1.00000
  Hg1 Hg 0.24996 0.74996 0.50000 1.00000
  Hg2 Hg 0.00004 0.00004 1.00000 1.00000
  O1 O 0.84954 0.14928 0.28398 1.00000
  O2 O 0.40046 0.60072 0.21602 1.00000
  O3 O 0.86529 0.56555 0.71600 1.00000
  O4 O 0.85075 0.13438 0.69997 1.00000
  O5 O 0.43441 0.15080 0.30004 1.00000
  O6 O 0.38471 0.18445 0.78400 1.00000
  O7 O 0.39925 0.61563 0.80003 1.00000
  O8 O 0.81559 0.59920 0.19995 1.00000
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