BrO4

Alexandria ALEX

Alex-ID: agm005231648 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

BrO4

Alex-ID

agm005231648

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

438.80

Å³

晶胞参数 a

10.9397

晶胞参数 b

7.2898

晶胞参数 c

6.6923

α 角

55.30

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BrO4

4.00 · 20.0%

16.00 · 80.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3780

eV/atom

校正后总能量

-93.5831

原始总能量

-82.3465

电子结构

间接带隙

0.8809

直接带隙

0.8809

费米能级态密度

-0.0814

总磁矩

7.9749

μB

其他信息

原型 ID

AB4_572_spg4

分解产物

BrO4

计算时间

2023-05-03 12:51:02.860824

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: agm005231648).

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 agm005231648
data_agm005231648
_cell_length_a     10.93971
_cell_length_b     7.28983
_cell_length_c     6.69230
_cell_angle_alpha  55.30322
_cell_angle_beta   90.00089
_cell_angle_gamma  90.00068
_cell_volume       438.79606
_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
  Br1 Br 0.50417 0.98226 0.98419 1.00000
  Br2 Br 0.00415 0.01774 0.01583 1.00000
  Br3 Br 0.59925 0.24701 0.42649 1.00000
  Br4 Br 0.09924 0.75300 0.57352 1.00000
  O1 O 0.60167 0.51996 0.30700 1.00000
  O2 O 0.10166 0.48005 0.69301 1.00000
  O3 O 0.78847 0.41893 0.91301 1.00000
  O4 O 0.28850 0.58105 0.08700 1.00000
  O5 O 0.79834 0.62385 0.78739 1.00000
  O6 O 0.29839 0.37614 0.21259 1.00000
  O7 O 0.67732 0.09495 0.69093 1.00000
  O8 O 0.17730 0.90505 0.30909 1.00000
  O9 O 0.92165 0.90135 0.27313 1.00000
  O10 O 0.42167 0.09865 0.72687 1.00000
  O11 O 0.51134 0.69038 0.67180 1.00000
  O12 O 0.01136 0.30962 0.32818 1.00000
  O13 O 0.51912 0.15040 0.07705 1.00000
  O14 O 0.01911 0.84960 0.92296 1.00000
  O15 O 0.42254 0.64359 0.59562 1.00000
  O16 O 0.92256 0.35641 0.40434 1.00000

获取直接链接