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SrB12(H3O2)4

Alexandria ALEX

Alex-ID: agm005236844 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
SrB12(H3O2)4
Alex-ID
agm005236844
元素数
4
位点数
33
空间群
R-3 (#148)
晶系
trigonal
体积
345.23
ų
晶胞参数 a
7.3149
Å
晶胞参数 b
7.3149
Å
晶胞参数 c
7.3149
Å
α 角
72.26
°
β 角
72.26
°
γ 角
72.26
°

组成

元素组成（原子分数）
组成信息
化学式
SrB12(H3O2)4
Sr
1.00 · 3.0%
B
12.00 · 36.4%
H
12.00 · 36.4%
O
8.00 · 24.2%

能量与稳定性

凸包上方能量
0.3721
eV/atom
形成能
-1.0091
eV/atom
校正后总能量
-193.6618
eV
原始总能量
-188.0435
eV

电子结构

间接带隙
0.2328
eV
直接带隙
0.2479
eV
费米能级态密度
6.6732
总磁矩
1.9685
μB

其他信息

原型 ID

AB8C12D12_2_spg148

分解产物

BH9 SrB8H4O15 Sr(BH)12 B2O3

计算时间

2023-05-30 02:58:51.469879

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: agm005236844).

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 agm005236844
data_agm005236844
_cell_length_a     7.31494
_cell_length_b     7.31494
_cell_length_c     7.31494
_cell_angle_alpha  72.25578
_cell_angle_beta   72.25578
_cell_angle_gamma  72.25578
_cell_volume       345.23250
_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 0.00000 0.00000 1.00000
  B1 B 0.72031 0.51024 0.52597 1.00000
  B2 B 0.52597 0.72031 0.51024 1.00000
  B3 B 0.51024 0.52597 0.72031 1.00000
  B4 B 0.27969 0.48976 0.47403 1.00000
  B5 B 0.47403 0.27969 0.48976 1.00000
  B6 B 0.48976 0.47403 0.27969 1.00000
  B7 B 0.71118 0.34713 0.37195 1.00000
  B8 B 0.37195 0.71118 0.34713 1.00000
  B9 B 0.34713 0.37195 0.71118 1.00000
  B10 B 0.28882 0.65287 0.62805 1.00000
  B11 B 0.62805 0.28882 0.65287 1.00000
  B12 B 0.65287 0.62805 0.28882 1.00000
  H1 H 0.87271 0.51577 0.54604 1.00000
  H2 H 0.54604 0.87271 0.51577 1.00000
  H3 H 0.51577 0.54604 0.87271 1.00000
  H4 H 0.12729 0.48423 0.45396 1.00000
  H5 H 0.45396 0.12729 0.48423 1.00000
  H6 H 0.48423 0.45396 0.12729 1.00000
  H7 H 0.05928 0.23585 0.25722 1.00000
  H8 H 0.25722 0.05928 0.23585 1.00000
  H9 H 0.23585 0.25722 0.05928 1.00000
  H10 H 0.94072 0.76415 0.74278 1.00000
  H11 H 0.74278 0.94072 0.76415 1.00000
  H12 H 0.76415 0.74278 0.94072 1.00000
  O1 O 0.78537 0.78537 0.78537 1.00000
  O2 O 0.21463 0.21463 0.21463 1.00000
  O3 O 0.14164 0.76986 0.72997 1.00000
  O4 O 0.72997 0.14164 0.76986 1.00000
  O5 O 0.76986 0.72997 0.14164 1.00000
  O6 O 0.85836 0.23014 0.27003 1.00000
  O7 O 0.27003 0.85836 0.23014 1.00000
  O8 O 0.23014 0.27003 0.85836 1.00000
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