H9BrO4

Alexandria ALEX

Alex-ID: agm005242344 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

H9BrO4

Alex-ID

agm005242344

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

634.54

Å³

晶胞参数 a

7.3154

晶胞参数 b

7.7432

晶胞参数 c

12.0930

α 角

90.00

β 角

90.00

γ 角

112.13

组成

元素组成（原子分数）

组成信息

化学式

H9BrO4

36.00 · 64.3%

4.00 · 7.1%

16.00 · 28.6%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-1.2475

eV/atom

校正后总能量

-272.5137

原始总能量

-261.2771

电子结构

间接带隙

4.4306

直接带隙

4.4627

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C9_82_spg4

分解产物

H7BrO3 H2O

计算时间

2024-10-18 12:35:11

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: agm005242344).

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 agm005242344
data_agm005242344
_cell_length_a     7.31543
_cell_length_b     7.74318
_cell_length_c     12.09305
_cell_angle_alpha  90.00134
_cell_angle_beta   90.00296
_cell_angle_gamma  112.13030
_cell_volume       634.54189
_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 0.68077 0.04016 0.67820 1.00000
  H2 H 0.80016 0.22171 0.75425 1.00000
  H3 H 0.31952 0.96007 0.17814 1.00000
  H4 H 0.20012 0.77854 0.25420 1.00000
  H5 H 0.99051 0.88893 0.83034 1.00000
  H6 H 0.90889 0.02637 0.75174 1.00000
  H7 H 0.00990 0.11143 0.33025 1.00000
  H8 H 0.09146 0.97392 0.25166 1.00000
  H9 H 0.41257 0.22393 0.86115 1.00000
  H10 H 0.16548 0.07300 0.77200 1.00000
  H11 H 0.34352 0.34708 0.77780 1.00000
  H12 H 0.58778 0.77650 0.36112 1.00000
  H13 H 0.65679 0.65333 0.27779 1.00000
  H14 H 0.83487 0.92737 0.27194 1.00000
  H15 H 0.14485 0.52278 0.76109 1.00000
  H16 H 0.35055 0.63306 0.69855 1.00000
  H17 H 0.85554 0.47761 0.26106 1.00000
  H18 H 0.64981 0.36730 0.19852 1.00000
  H19 H 0.84878 0.50927 0.70236 1.00000
  H20 H 0.87276 0.51955 0.83353 1.00000
  H21 H 0.15164 0.49104 0.20233 1.00000
  H22 H 0.12765 0.48078 0.33350 1.00000
  H23 H 0.67950 0.64419 0.58977 1.00000
  H24 H 0.65887 0.42161 0.50969 1.00000
  H25 H 0.32096 0.35614 0.08978 1.00000
  H26 H 0.34161 0.57876 0.00971 1.00000
  H27 H 0.43006 0.29600 0.46050 1.00000
  H28 H 0.62425 0.35610 0.37377 1.00000
  H29 H 0.57040 0.70436 0.96054 1.00000
  H30 H 0.37621 0.64431 0.87382 1.00000
  H31 H 0.07887 0.94663 0.49707 1.00000
  H32 H 0.19815 0.81557 0.50524 1.00000
  H33 H 0.89352 0.67011 0.54602 1.00000
  H34 H 0.92156 0.05374 0.99712 1.00000
  H35 H 0.80228 0.18482 0.00525 1.00000
  H36 H 0.10694 0.33026 0.04602 1.00000
  Br1 Br 0.13133 0.27520 0.47776 1.00000
  Br2 Br 0.86913 0.72514 0.97783 1.00000
  Br3 Br 0.50016 0.81452 0.55071 1.00000
  Br4 Br 0.50024 0.18579 0.05071 1.00000
  O1 O 0.75930 0.08363 0.74635 1.00000
  O2 O 0.24098 0.91663 0.24628 1.00000
  O3 O 0.02576 0.96648 0.76103 1.00000
  O4 O 0.97459 0.03385 0.26095 1.00000
  O5 O 0.36088 0.22650 0.78601 1.00000
  O6 O 0.63944 0.77391 0.28598 1.00000
  O7 O 0.29244 0.55613 0.76506 1.00000
  O8 O 0.70793 0.44425 0.26503 1.00000
  O9 O 0.90142 0.46028 0.76656 1.00000
  O10 O 0.09898 0.54006 0.26653 1.00000
  O11 O 0.76860 0.57386 0.58296 1.00000
  O12 O 0.23189 0.42650 0.08296 1.00000
  O13 O 0.57473 0.31360 0.45422 1.00000
  O14 O 0.42576 0.68679 0.95428 1.00000
  O15 O 0.06670 0.81639 0.48657 1.00000
  O16 O 0.93373 0.18398 0.98660 1.00000

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