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H2O

Alexandria ALEX

Alex-ID: agm073198586 · 空间群: P1 (#1)

基础信息

化学式
H2O
Alex-ID
agm073198586
元素数
2
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
88.35
ų
晶胞参数 a
4.1318
Å
晶胞参数 b
4.3524
Å
晶胞参数 c
6.2740
Å
α 角
64.60
°
β 角
71.62
°
γ 角
61.05
°

组成

元素组成(原子分数)
组成信息
化学式
H2O
H
6.00 · 66.7%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
-1.3505
eV/atom
校正后总能量
-46.4678
eV
原始总能量
-44.3609
eV

电子结构

间接带隙
5.2349
eV
直接带隙
5.2349
eV
费米能级态密度
0.0000
总磁矩
0.0550
μB

其他信息

原型 ID

AB2_7314_spg1

分解产物

H2O

计算时间

2024-12-31 06:09:43

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: agm073198586).

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 agm073198586
data_agm073198586
_cell_length_a     4.13178
_cell_length_b     4.35242
_cell_length_c     6.27395
_cell_angle_alpha  64.59884
_cell_angle_beta   71.61728
_cell_angle_gamma  61.05182
_cell_volume       88.35245
_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
  H1 H 0.69655 0.91265 0.41765 1.00000
  H2 H 0.16140 0.02790 0.35955 1.00000
  H3 H 0.55802 0.58995 0.75426 1.00000
  H4 H 0.06009 0.52714 0.42884 1.00000
  H5 H 0.31242 0.31574 0.13032 1.00000
  H6 H 0.16433 0.62556 0.74602 1.00000
  O1 O 0.92557 0.73294 0.50010 1.00000
  O2 O 0.29755 0.19021 0.30891 1.00000
  O3 O 0.32409 0.57790 0.85437 1.00000
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