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V3H5O8

Alexandria ALEX

Alex-ID: agm005266774 · 空间群: P1 (#1)

基础信息

化学式
V3H5O8
Alex-ID
agm005266774
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
146.92
ų
晶胞参数 a
3.0633
Å
晶胞参数 b
4.9063
Å
晶胞参数 c
10.1349
Å
α 角
102.29
°
β 角
99.02
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
V3H5O8
V
3.00 · 18.8%
H
5.00 · 31.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0582
eV/atom
形成能
-1.9106
eV/atom
校正后总能量
-113.7893
eV
原始总能量
-103.1249
eV

电子结构

间接带隙
0.7736
eV
直接带隙
0.8701
eV
费米能级态密度
-0.0703
总磁矩
4.0000
μB

其他信息

原型 ID

A3B5C8_25_spg1

分解产物

V2H3O5 H2O VO2

计算时间

2023-05-07 03:37:06.154967

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: agm005266774).

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 agm005266774
data_agm005266774
_cell_length_a     3.06331
_cell_length_b     4.90632
_cell_length_c     10.13486
_cell_angle_alpha  102.28964
_cell_angle_beta   99.02072
_cell_angle_gamma  89.83283
_cell_volume       146.91801
_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 0.03046 0.46040 0.98389 1.00000
  V2 V 0.17240 0.35330 0.36719 1.00000
  V3 V 0.80963 0.61520 0.64059 1.00000
  H1 H 0.50095 0.91240 0.99681 1.00000
  H2 H 0.85784 0.63837 0.20313 1.00000
  H3 H 0.67799 0.92767 0.37772 1.00000
  H4 H 0.37848 0.00463 0.77889 1.00000
  H5 H 0.29801 0.15781 0.61099 1.00000
  O1 O 0.45438 0.21185 0.94350 1.00000
  O2 O 0.53424 0.73493 0.03064 1.00000
  O3 O 0.05261 0.47935 0.18520 1.00000
  O4 O 0.89876 0.53821 0.80242 1.00000
  O5 O 0.66078 0.08444 0.32800 1.00000
  O6 O 0.33066 0.89894 0.68114 1.00000
  O7 O 0.27793 0.33629 0.57447 1.00000
  O8 O 0.70713 0.63142 0.44883 1.00000
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