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Sr2Li(H4O3)2

Alexandria ALEX

Alex-ID: agm005288561 · 空间群: Pm (#6)

基础信息

化学式
Sr2Li(H4O3)2
Alex-ID
agm005288561
元素数
4
位点数
17
空间群
Pm (#6)
晶系
monoclinic
体积
198.04
ų
晶胞参数 a
3.5201
Å
晶胞参数 b
7.4896
Å
晶胞参数 c
7.5125
Å
α 角
89.23
°
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
Sr2Li(H4O3)2
Sr
2.00 · 11.8%
Li
1.00 · 5.9%
H
8.00 · 47.1%
O
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.1278
eV/atom
形成能
-1.7250
eV/atom
校正后总能量
-90.2857
eV
原始总能量
-86.0719
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
0.7113
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6D8_28_spg6

分解产物

Sr(HO)2 LiH3O2 LiHO H4O

计算时间

2023-05-07 12:12:08.222654

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: agm005288561).

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 agm005288561
data_agm005288561
_cell_length_a     3.52006
_cell_length_b     7.48957
_cell_length_c     7.51245
_cell_angle_alpha  89.22699
_cell_angle_beta   89.99900
_cell_angle_gamma  89.99897
_cell_volume       198.03843
_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 0.00001 0.40082 0.76081 1.00000
  Sr2 Sr 0.99999 0.54940 0.26376 1.00000
  Li1 Li 0.00000 0.94572 0.15209 1.00000
  H1 H 0.78338 0.00186 0.83588 1.00000
  H2 H 0.21670 0.00185 0.83589 1.00000
  H3 H 0.22989 0.15163 0.36621 1.00000
  H4 H 0.77008 0.15164 0.36621 1.00000
  H5 H 0.50004 0.11731 0.62094 1.00000
  H6 H 0.50000 0.77402 0.05802 1.00000
  H7 H 0.49992 0.67445 0.55688 1.00000
  H8 H 0.50001 0.31338 0.05139 1.00000
  O1 O 0.00003 0.93206 0.89089 1.00000
  O2 O 0.99999 0.18229 0.28751 1.00000
  O3 O 0.50003 0.16014 0.74543 1.00000
  O4 O 0.50000 0.79239 0.18687 1.00000
  O5 O 0.49995 0.54485 0.53775 1.00000
  O6 O 0.50000 0.44164 0.02267 1.00000
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