H7BrO3

Alexandria ALEX

Alex-ID: agm005239591 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

H7BrO3

Alex-ID

agm005239591

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

221.08

Å³

晶胞参数 a

6.6903

晶胞参数 b

6.6903

晶胞参数 c

6.1596

α 角

90.22

β 角

90.22

γ 角

53.31

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

0.0132

eV/atom

形成能

-1.2081

eV/atom

校正后总能量

-105.0293

原始总能量

-100.8156

电子结构

间接带隙

4.1916

直接带隙

4.1916

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_700_spg9

分解产物

H7BrO3

计算时间

2024-10-05 08:58:20

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: agm005239591).

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 agm005239591
data_agm005239591
_cell_length_a     6.69029
_cell_length_b     6.69029
_cell_length_c     6.15956
_cell_angle_alpha  90.22415
_cell_angle_beta   90.22415
_cell_angle_gamma  53.30918
_cell_volume       221.07529
_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 0.22142 0.45514 0.50765 1.00000
  H2 H 0.95515 0.71731 0.49107 1.00000
  H3 H 0.45514 0.22142 0.00765 1.00000
  H4 H 0.71731 0.95515 0.99107 1.00000
  H5 H 0.25684 0.69201 0.26517 1.00000
  H6 H 0.40861 0.80391 0.24857 1.00000
  H7 H 0.31243 0.90448 0.72110 1.00000
  H8 H 0.28101 0.78838 0.96781 1.00000
  H9 H 0.19193 0.75385 0.69889 1.00000
  H10 H 0.90448 0.31243 0.22110 1.00000
  H11 H 0.78838 0.28101 0.46781 1.00000
  H12 H 0.75385 0.19193 0.19889 1.00000
  H13 H 0.80391 0.40861 0.74857 1.00000
  H14 H 0.69201 0.25684 0.76517 1.00000
  Br1 Br 0.49806 0.99728 0.49624 1.00000
  Br2 Br 0.99728 0.49806 0.99624 1.00000
  O1 O 0.13637 0.63713 0.49819 1.00000
  O2 O 0.63713 0.13637 0.99819 1.00000
  O3 O 0.36610 0.70531 0.16627 1.00000
  O4 O 0.20845 0.86456 0.80013 1.00000
  O5 O 0.86456 0.20845 0.30013 1.00000
  O6 O 0.70531 0.36610 0.66627 1.00000

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