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VAgHgO4

Alexandria ALEX

Alex-ID: agm019322971 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
VAgHgO4
Alex-ID
agm019322971
元素数
4
位点数
28
空间群
Pnma (#62)
晶系
orthorhombic
体积
425.45
ų
晶胞参数 a
5.5612
Å
晶胞参数 b
7.2896
Å
晶胞参数 c
10.4948
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
VAgHgO4
V
4.00 · 14.3%
Ag
4.00 · 14.3%
Hg
4.00 · 14.3%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
-1.4101
eV/atom
校正后总能量
-168.1379
eV
原始总能量
-150.1733
eV

电子结构

间接带隙
1.5270
eV
直接带隙
1.5909
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_32_spg62

分解产物

VAgO3 HgO

计算时间

2024-10-01 13:35:42.328506

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: agm019322971).

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 agm019322971
data_agm019322971
_cell_length_a     5.56124
_cell_length_b     7.28963
_cell_length_c     10.49476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.45079
_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 0.44694 0.25000 0.67165 1.00000
  V2 V 0.94694 0.75000 0.82835 1.00000
  V3 V 0.55306 0.75000 0.32835 1.00000
  V4 V 0.05306 0.25000 0.17165 1.00000
  Ag1 Ag 0.52743 0.25000 0.33971 1.00000
  Ag2 Ag 0.02743 0.75000 0.16029 1.00000
  Ag3 Ag 0.47257 0.75000 0.66029 1.00000
  Ag4 Ag 0.97257 0.25000 0.83971 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39192 0.25000 0.83639 1.00000
  O2 O 0.89192 0.75000 0.66361 1.00000
  O3 O 0.60808 0.75000 0.16361 1.00000
  O4 O 0.10808 0.25000 0.33639 1.00000
  O5 O 0.75168 0.25000 0.64026 1.00000
  O6 O 0.25168 0.75000 0.85974 1.00000
  O7 O 0.24832 0.75000 0.35974 1.00000
  O8 O 0.74832 0.25000 0.14026 1.00000
  O9 O 0.31786 0.04835 0.60656 1.00000
  O10 O 0.81786 0.95165 0.89344 1.00000
  O11 O 0.68214 0.54835 0.39344 1.00000
  O12 O 0.18214 0.45165 0.10656 1.00000
  O13 O 0.68214 0.95165 0.39344 1.00000
  O14 O 0.18214 0.04835 0.10656 1.00000
  O15 O 0.31786 0.45165 0.60656 1.00000
  O16 O 0.81786 0.54835 0.89344 1.00000
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