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Sr4H8Cl

Alexandria ALEX

Alex-ID: agm097444879 · 空间群: P1 (#1)

基础信息

化学式
Sr4H8Cl
Alex-ID
agm097444879
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
217.17
ų
晶胞参数 a
4.0681
Å
晶胞参数 b
8.0842
Å
晶胞参数 c
7.3442
Å
α 角
111.41
°
β 角
89.21
°
γ 角
104.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4H8Cl
Sr
4.00 · 30.8%
H
8.00 · 61.5%
Cl
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1230
eV/atom
形成能
-0.7395
eV/atom
校正后总能量
-43.5436
eV
原始总能量
-43.5436
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
0.8180
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_873_spg1

分解产物

Sr7(H6Cl)2 SrH10 SrH2

计算时间

2025-06-21 19:45:08

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: agm097444879).

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 agm097444879
data_agm097444879
_cell_length_a     4.06814
_cell_length_b     8.08416
_cell_length_c     7.34418
_cell_angle_alpha  111.41023
_cell_angle_beta   89.20614
_cell_angle_gamma  104.25388
_cell_volume       217.16584
_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 0.16169 0.08682 0.94282 1.00000
  Sr2 Sr 0.88747 0.51183 0.96397 1.00000
  Sr3 Sr 0.39558 0.54481 0.44787 1.00000
  Sr4 Sr 0.68431 0.12668 0.49087 1.00000
  H1 H 0.71056 0.18352 0.85903 1.00000
  H2 H 0.24752 0.26831 0.70278 1.00000
  H3 H 0.66737 0.88668 0.63433 1.00000
  H4 H 0.21655 0.18929 0.31099 1.00000
  H5 H 0.86475 0.86895 0.59896 1.00000
  H6 H 0.85136 0.46931 0.60780 1.00000
  H7 H 0.33630 0.41889 0.08859 1.00000
  H8 H 0.93007 0.61458 0.31109 1.00000
  Cl1 Cl 0.54648 0.83031 0.04091 1.00000
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