H7BrO3

Alexandria ALEX

Alex-ID: agm003227948 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

H7BrO3

Alex-ID

agm003227948

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

251.14

Å³

晶胞参数 a

6.6913

晶胞参数 b

6.6913

晶胞参数 c

6.2845

α 角

87.90

β 角

87.90

γ 角

63.30

组成

元素组成（原子分数）

组成信息

化学式

H7BrO3

14.00 · 63.6%

2.00 · 9.1%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-1.1906

eV/atom

校正后总能量

-104.6446

原始总能量

-100.4309

电子结构

间接带隙

3.9034

直接带隙

3.9380

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_14_spg9

分解产物

H7BrO3

计算时间

2021-12-10 01:50:03.478787

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: agm003227948).

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 agm003227948
data_agm003227948
_cell_length_a     6.69131
_cell_length_b     6.69131
_cell_length_c     6.28452
_cell_angle_alpha  87.89811
_cell_angle_beta   87.89811
_cell_angle_gamma  63.29991
_cell_volume       251.14416
_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
  H1 H 0.23290 0.43768 0.47062 1.00000
  H2 H 0.20438 0.65118 0.60398 1.00000
  H3 H 0.43768 0.23290 0.97062 1.00000
  H4 H 0.65118 0.20438 0.10398 1.00000
  H5 H 0.04184 0.92251 0.84660 1.00000
  H6 H 0.25700 0.92653 0.73370 1.00000
  H7 H 0.41859 0.82487 0.25408 1.00000
  H8 H 0.32103 0.75224 0.04503 1.00000
  H9 H 0.29878 0.64932 0.31172 1.00000
  H10 H 0.82487 0.41859 0.75408 1.00000
  H11 H 0.75224 0.32103 0.54503 1.00000
  H12 H 0.64932 0.29878 0.81172 1.00000
  H13 H 0.92251 0.04184 0.34660 1.00000
  H14 H 0.92653 0.25700 0.23370 1.00000
  Br1 Br 0.40902 0.05902 0.48558 1.00000
  Br2 Br 0.05902 0.40902 0.98558 1.00000
  O1 O 0.18574 0.60226 0.46136 1.00000
  O2 O 0.60226 0.18574 0.96136 1.00000
  O3 O 0.20089 0.82944 0.81677 1.00000
  O4 O 0.39760 0.70012 0.18773 1.00000
  O5 O 0.70012 0.39760 0.68773 1.00000
  O6 O 0.82944 0.20089 0.31677 1.00000

获取直接链接