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VH3CO5

Alexandria ALEX

Alex-ID: agm005283292 · 空间群: P-1 (#2)

基础信息

化学式
VH3CO5
Alex-ID
agm005283292
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
202.00
ų
晶胞参数 a
5.2301
Å
晶胞参数 b
5.8882
Å
晶胞参数 c
7.3030
Å
α 角
77.73
°
β 角
70.25
°
γ 角
74.37
°

组成

元素组成(原子分数)
组成信息
化学式
VH3CO5
V
2.00 · 10.0%
H
6.00 · 30.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-1.7261
eV/atom
校正后总能量
-140.2274
eV
原始总能量
-129.8405
eV

电子结构

间接带隙
2.6365
eV
直接带隙
2.6781
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC3D5_73_spg2

分解产物

H2O VHO2 CO2

计算时间

2023-05-08 01:35:19.197529

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: agm005283292).

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 agm005283292
data_agm005283292
_cell_length_a     5.23011
_cell_length_b     5.88818
_cell_length_c     7.30301
_cell_angle_alpha  77.72618
_cell_angle_beta   70.25361
_cell_angle_gamma  74.36521
_cell_volume       202.00440
_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 0.06254 0.19682 0.81668 1.00000
  V2 V 0.93746 0.80318 0.18332 1.00000
  H1 H 0.22391 0.11553 0.14001 1.00000
  H2 H 0.77609 0.88447 0.85999 1.00000
  H3 H 0.54074 0.56704 0.21255 1.00000
  H4 H 0.45926 0.43296 0.78745 1.00000
  H5 H 0.83800 0.38178 0.19649 1.00000
  H6 H 0.16200 0.61822 0.80351 1.00000
  C1 C 0.40253 0.05555 0.43697 1.00000
  C2 C 0.59747 0.94445 0.56303 1.00000
  O1 O 0.24358 0.62483 0.16926 1.00000
  O2 O 0.75642 0.37517 0.83074 1.00000
  O3 O 0.05583 0.12449 0.10164 1.00000
  O4 O 0.94417 0.87551 0.89836 1.00000
  O5 O 0.16345 0.16936 0.52100 1.00000
  O6 O 0.83655 0.83064 0.47900 1.00000
  O7 O 0.49903 0.02322 0.25751 1.00000
  O8 O 0.50097 0.97678 0.74249 1.00000
  O9 O 0.72117 0.53448 0.24482 1.00000
  O10 O 0.27883 0.46552 0.75518 1.00000
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