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Sr2BO4

Alexandria ALEX

Alex-ID: agm096430451 · 空间群: Pm (#6)

基础信息

化学式
Sr2BO4
Alex-ID
agm096430451
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
113.18
ų
晶胞参数 a
3.4461
Å
晶胞参数 b
4.4815
Å
晶胞参数 c
7.4549
Å
α 角
89.74
°
β 角
90.00
°
γ 角
100.55
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2BO4
Sr
2.00 · 28.6%
B
1.00 · 14.3%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2089
eV/atom
形成能
-2.8398
eV/atom
校正后总能量
-49.7675
eV
原始总能量
-46.9584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
2.8447
总磁矩
1.0126
μB

其他信息

原型 ID

AB2C4_479_spg8

分解产物

SrO3 Sr3O5 Sr3(BO3)2

计算时间

2025-04-10 14:16:10

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: agm096430451).

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 agm096430451
data_agm096430451
_cell_length_a     3.44610
_cell_length_b     4.48149
_cell_length_c     7.45490
_cell_angle_alpha  89.74403
_cell_angle_beta   89.99683
_cell_angle_gamma  100.54853
_cell_volume       113.18416
_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 0.02812 0.37675 0.11146 1.00000
  Sr2 Sr 0.02916 0.38089 0.60275 1.00000
  B1 B 0.48120 0.83765 0.85721 1.00000
  O1 O 0.54137 0.42124 0.35683 1.00000
  O2 O 0.41626 0.96624 0.69373 1.00000
  O3 O 0.41639 0.96338 0.02093 1.00000
  O4 O 0.58751 0.55385 0.85709 1.00000
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