SiBBrO3

Alexandria ALEX

Alex-ID: agm080497032 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

SiBBrO3

Alex-ID

agm080497032

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

487.00

Å³

晶胞参数 a

7.9242

晶胞参数 b

7.9242

晶胞参数 c

7.9242

α 角

96.56

β 角

96.56

γ 角

96.56

组成

元素组成（原子分数）

组成信息

化学式

SiBBrO3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0350

eV/atom

形成能

-2.5259

eV/atom

校正后总能量

-175.2123

原始总能量

-166.7848

电子结构

间接带隙

5.0222

直接带隙

5.0808

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_102_spg198

分解产物

SiBr4 SiO2 B2O3

计算时间

2025-02-22 19:38:48

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: agm080497032).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080497032
data_agm080497032
_cell_length_a     7.92419
_cell_length_b     7.92419
_cell_length_c     7.92419
_cell_angle_alpha  96.55658
_cell_angle_beta   96.55658
_cell_angle_gamma  96.55658
_cell_volume       486.99808
_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
  Si1 Si 0.89977 0.56681 0.03256 1.00000
  Si2 Si 0.56681 0.03256 0.89977 1.00000
  Si3 Si 0.03256 0.89977 0.56681 1.00000
  Si4 Si 0.33736 0.33736 0.33736 1.00000
  B1 B 0.34757 0.13753 0.61558 1.00000
  B2 B 0.13753 0.61558 0.34757 1.00000
  B3 B 0.61558 0.34757 0.13753 1.00000
  B4 B 0.85490 0.85490 0.85490 1.00000
  Br1 Br 0.80533 0.96399 0.41043 1.00000
  Br2 Br 0.96399 0.41043 0.80533 1.00000
  Br3 Br 0.41043 0.80533 0.96399 1.00000
  Br4 Br 0.15366 0.15366 0.15366 1.00000
  O1 O 0.50610 0.39784 0.25020 1.00000
  O2 O 0.97722 0.84405 0.74632 1.00000
  O3 O 0.47058 0.10887 0.73996 1.00000
  O4 O 0.06282 0.60139 0.18097 1.00000
  O5 O 0.10887 0.73996 0.47058 1.00000
  O6 O 0.60139 0.18097 0.06282 1.00000
  O7 O 0.39784 0.25020 0.50610 1.00000
  O8 O 0.84405 0.74632 0.97722 1.00000
  O9 O 0.74632 0.97722 0.84405 1.00000
  O10 O 0.25020 0.50610 0.39784 1.00000
  O11 O 0.18097 0.06282 0.60139 1.00000
  O12 O 0.73996 0.47058 0.10887 1.00000

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