导航

HEAS Data Platform · 材料科学计算数据库

Sr2(H3O)3

Alexandria ALEX

Alex-ID: agm006191002 · 空间群: P1 (#1)

基础信息

化学式
Sr2(H3O)3
Alex-ID
agm006191002
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
167.74
ų
晶胞参数 a
3.8835
Å
晶胞参数 b
6.4252
Å
晶胞参数 c
8.4867
Å
α 角
113.36
°
β 角
117.17
°
γ 角
91.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2(H3O)3
Sr
2.00 · 14.3%
H
9.00 · 64.3%
O
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0716
eV/atom
形成能
-1.1693
eV/atom
校正后总能量
-63.7819
eV
原始总能量
-61.6750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.5261
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1581_spg1

分解产物

SrH10 Sr(HO)2 H2

计算时间

2024-02-23 04:57:51

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: agm006191002).

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 agm006191002
data_agm006191002
_cell_length_a     3.88348
_cell_length_b     6.42524
_cell_length_c     8.48665
_cell_angle_alpha  113.36151
_cell_angle_beta   117.16841
_cell_angle_gamma  91.03256
_cell_volume       167.73621
_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
  Sr1 Sr 0.36554 0.90699 0.08686 1.00000
  Sr2 Sr 0.63669 0.23099 0.85737 1.00000
  H1 H 0.19036 0.58722 0.47373 1.00000
  H2 H 0.24666 0.47218 0.46795 1.00000
  H3 H 0.37112 0.83285 0.36534 1.00000
  H4 H 0.85875 0.16761 0.47219 1.00000
  H5 H 0.56822 0.65421 0.79099 1.00000
  H6 H 0.51949 0.44282 0.23038 1.00000
  H7 H 0.65643 0.19514 0.47452 1.00000
  H8 H 0.91126 0.81779 0.63180 1.00000
  H9 H 0.56368 0.78940 0.36252 1.00000
  O1 O 0.38143 0.30574 0.10076 1.00000
  O2 O 0.03883 0.94557 0.76623 1.00000
  O3 O 0.69154 0.65147 0.91936 1.00000
获取直接链接