H9BrO4
Alexandria ALEXAlex-ID: agm005234845 · 空间群: P2_1 (#4)
基础信息
化学式
H9BrO4
Alex-ID
agm005234845
元素数
3
位点数
56
空间群
P2_1 (#4)
晶系
monoclinic
体积
623.54
ų
晶胞参数 a
12.1581
Å
晶胞参数 b
7.4165
Å
晶胞参数 c
7.3946
Å
α 角
69.26
°
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
H9BrO4
H
36.00 · 64.3%
Br
4.00 · 7.1%
O
16.00 · 28.6%
能量与稳定性
凸包上方能量
0.0162
eV/atom
形成能
-1.2396
eV/atom
校正后总能量
-272.0727
eV
原始总能量
-260.8360
eV
电子结构
间接带隙
3.9912
eV
直接带隙
3.9912
eV
费米能级态密度
0.0000
总磁矩
-0.0018
μB
其他信息
原型 ID
AB4C9_83_spg4
分解产物
H7BrO3 H2O
计算时间
2024-10-18 11:55:35
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: agm005234845).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005234845
data_agm005234845
_cell_length_a 12.15808
_cell_length_b 7.41653
_cell_length_c 7.39456
_cell_angle_alpha 69.25520
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 623.54483
_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 0.74378 0.79472 0.77272 1.00000
H2 H 0.67192 0.67819 0.96080 1.00000
H3 H 0.17192 0.32181 0.03920 1.00000
H4 H 0.24378 0.20528 0.22728 1.00000
H5 H 0.82559 0.00082 0.11268 1.00000
H6 H 0.75988 0.16359 0.92341 1.00000
H7 H 0.74603 0.90913 0.97921 1.00000
H8 H 0.32559 0.99918 0.88732 1.00000
H9 H 0.24603 0.09087 0.02079 1.00000
H10 H 0.25988 0.83641 0.07659 1.00000
H11 H 0.75673 0.33107 0.64670 1.00000
H12 H 0.83948 0.40642 0.77365 1.00000
H13 H 0.25673 0.66893 0.35330 1.00000
H14 H 0.33948 0.59358 0.22635 1.00000
H15 H 0.67876 0.34015 0.36860 1.00000
H16 H 0.81238 0.33480 0.36591 1.00000
H17 H 0.17876 0.65985 0.63140 1.00000
H18 H 0.31238 0.66520 0.63409 1.00000
H19 H 0.82322 0.88000 0.46323 1.00000
H20 H 0.74753 0.04161 0.49336 1.00000
H21 H 0.32322 0.12000 0.53677 1.00000
H22 H 0.24753 0.95839 0.50664 1.00000
H23 H 0.57614 0.70262 0.33892 1.00000
H24 H 0.64652 0.83359 0.43869 1.00000
H25 H 0.07614 0.29738 0.66108 1.00000
H26 H 0.14652 0.16641 0.56131 1.00000
H27 H 0.45225 0.58914 0.84176 1.00000
H28 H 0.48435 0.67461 0.62217 1.00000
H29 H 0.95225 0.41086 0.15824 1.00000
H30 H 0.98435 0.32539 0.37783 1.00000
H31 H 0.50264 0.21550 0.15748 1.00000
H32 H 0.49122 0.08992 0.01138 1.00000
H33 H 0.52783 0.96328 0.25849 1.00000
H34 H 0.00264 0.78450 0.84252 1.00000
H35 H 0.99122 0.91008 0.98862 1.00000
H36 H 0.02783 0.03672 0.74151 1.00000
Br1 Br 0.47886 0.06909 0.73624 1.00000
Br2 Br 0.97886 0.93091 0.26376 1.00000
Br3 Br 0.52876 0.50200 0.17146 1.00000
Br4 Br 0.02876 0.49800 0.82854 1.00000
O1 O 0.74012 0.75271 0.91686 1.00000
O2 O 0.24012 0.24729 0.08314 1.00000
O3 O 0.75430 0.02456 0.03691 1.00000
O4 O 0.25430 0.97544 0.96309 1.00000
O5 O 0.76661 0.34806 0.77493 1.00000
O6 O 0.26661 0.65194 0.22507 1.00000
O7 O 0.74364 0.27770 0.44536 1.00000
O8 O 0.24364 0.72230 0.55464 1.00000
O9 O 0.75332 0.89747 0.52469 1.00000
O10 O 0.25332 0.10253 0.47531 1.00000
O11 O 0.57050 0.80551 0.39499 1.00000
O12 O 0.07050 0.19449 0.60501 1.00000
O13 O 0.43057 0.59110 0.71327 1.00000
O14 O 0.93057 0.40890 0.28673 1.00000
O15 O 0.48385 0.08616 0.15062 1.00000
O16 O 0.98385 0.91384 0.84938 1.00000
