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Sr2Li(H4O3)2

Alexandria ALEX

Alex-ID: agm005228700 · 空间群: Pm (#6)

基础信息

化学式
Sr2Li(H4O3)2
Alex-ID
agm005228700
元素数
4
位点数
17
空间群
Pm (#6)
晶系
monoclinic
体积
208.10
ų
晶胞参数 a
3.9591
Å
晶胞参数 b
5.8613
Å
晶胞参数 c
9.0058
Å
α 角
84.72
°
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
0.1381
eV/atom
形成能
-1.7147
eV/atom
校正后总能量
-90.1100
eV
原始总能量
-85.8962
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
0.6620
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6D8_25_spg6

分解产物

Sr(HO)2 LiH3O2 LiHO H4O

计算时间

2023-05-07 11:28:51.613227

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: agm005228700).

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 agm005228700
data_agm005228700
_cell_length_a     3.95908
_cell_length_b     5.86133
_cell_length_c     9.00581
_cell_angle_alpha  84.71711
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.09667
_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 0.32556 0.67608 1.00000
  Sr2 Sr 0.00000 0.78361 0.08521 1.00000
  Li1 Li 0.50000 0.61004 0.34956 1.00000
  H1 H 0.20263 0.83684 0.76027 1.00000
  H2 H 0.79737 0.83684 0.76027 1.00000
  H3 H 0.80228 0.07942 0.37787 1.00000
  H4 H 0.19772 0.07942 0.37787 1.00000
  H5 H 0.50000 0.00048 0.58606 1.00000
  H6 H 0.50000 0.07193 0.20158 1.00000
  H7 H 0.50000 0.67868 0.60083 1.00000
  H8 H 0.50000 0.40119 0.09745 1.00000
  O1 O 0.00000 0.74290 0.80314 1.00000
  O2 O 0.00000 0.14936 0.42720 1.00000
  O3 O 0.50000 0.00744 0.69425 1.00000
  O4 O 0.50000 0.94330 0.28056 1.00000
  O5 O 0.50000 0.53111 0.55850 1.00000
  O6 O 0.50000 0.54751 0.14279 1.00000
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