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SrH5ClO3

Alexandria ALEX

Alex-ID: agm077635179 · 空间群: Pmn2_1 (#31)

基础信息

化学式
SrH5ClO3
Alex-ID
agm077635179
元素数
4
位点数
20
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
244.10
ų
晶胞参数 a
4.2254
Å
晶胞参数 b
5.2869
Å
晶胞参数 c
10.9267
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
SrH5ClO3
Sr
2.00 · 10.0%
H
10.00 · 50.0%
Cl
2.00 · 10.0%
O
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0669
eV/atom
形成能
-1.7593
eV/atom
校正后总能量
-103.2192
eV
原始总能量
-99.0055
eV

电子结构

间接带隙
4.4259
eV
直接带隙
4.4268
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3D5_98_spg31

分解产物

SrHClO H2O

计算时间

2025-01-12 20:41:02

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: agm077635179).

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 agm077635179
data_agm077635179
_cell_length_a     4.22541
_cell_length_b     5.28694
_cell_length_c     10.92671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.09715
_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 0.00000 0.94347 0.63709 1.00000
  Sr2 Sr 0.50000 0.44347 0.36291 1.00000
  H1 H 0.31984 0.94898 0.20877 1.00000
  H2 H 0.00000 0.62607 0.15061 1.00000
  H3 H 0.68016 0.94898 0.20877 1.00000
  H4 H 0.00000 0.32719 0.15394 1.00000
  H5 H 0.18016 0.44898 0.79123 1.00000
  H6 H 0.50000 0.12607 0.84939 1.00000
  H7 H 0.81984 0.44898 0.79123 1.00000
  H8 H 0.50000 0.82719 0.84606 1.00000
  H9 H 0.00000 0.08453 0.38962 1.00000
  H10 H 0.50000 0.58453 0.61038 1.00000
  Cl1 Cl 0.00000 0.98100 0.07461 1.00000
  Cl2 Cl 0.50000 0.48100 0.92539 1.00000
  O1 O 0.50000 0.94173 0.26899 1.00000
  O2 O 0.00000 0.47979 0.20851 1.00000
  O3 O 0.00000 0.44173 0.73101 1.00000
  O4 O 0.50000 0.97979 0.79149 1.00000
  O5 O 0.00000 0.21800 0.45135 1.00000
  O6 O 0.50000 0.71800 0.54865 1.00000
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