H9BrO4
Alexandria ALEXAlex-ID: agm005276575 · 空间群: P1 (#1)
基础信息
化学式
H9BrO4
Alex-ID
agm005276575
元素数
3
位点数
56
空间群
P1 (#1)
晶系
triclinic
体积
630.76
ų
晶胞参数 a
7.1072
Å
晶胞参数 b
7.6315
Å
晶胞参数 c
12.4873
Å
α 角
93.92
°
β 角
97.43
°
γ 角
108.96
°
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
0.0159
eV/atom
形成能
-1.2400
eV/atom
校正后总能量
-272.0927
eV
原始总能量
-260.8561
eV
电子结构
间接带隙
3.5351
eV
直接带隙
3.5351
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C9_79_spg1
分解产物
H7BrO3 H2O
计算时间
2024-10-18 12:46:52
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: agm005276575).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005276575
data_agm005276575
_cell_length_a 7.10723
_cell_length_b 7.63145
_cell_length_c 12.48729
_cell_angle_alpha 93.92370
_cell_angle_beta 97.43170
_cell_angle_gamma 108.95555
_cell_volume 630.76200
_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 0.36758 0.94038 0.83021 1.00000
H2 H 0.37456 0.95856 0.70283 1.00000
H3 H 0.61315 0.07436 0.12812 1.00000
H4 H 0.73406 0.04685 0.23503 1.00000
H5 H 0.02258 0.14446 0.81153 1.00000
H6 H 0.84377 0.93782 0.74308 1.00000
H7 H 0.10672 0.00450 0.74674 1.00000
H8 H 0.88457 0.85738 0.31895 1.00000
H9 H 0.03672 0.99381 0.25759 1.00000
H10 H 0.64634 0.82817 0.82280 1.00000
H11 H 0.67892 0.68123 0.73607 1.00000
H12 H 0.43658 0.13311 0.25679 1.00000
H13 H 0.36490 0.13379 0.37088 1.00000
H14 H 0.62514 0.36084 0.67477 1.00000
H15 H 0.84102 0.48603 0.74106 1.00000
H16 H 0.12612 0.45728 0.26667 1.00000
H17 H 0.29733 0.33582 0.28752 1.00000
H18 H 0.33728 0.54419 0.36016 1.00000
H19 H 0.13145 0.50973 0.82799 1.00000
H20 H 0.15717 0.68985 0.76270 1.00000
H21 H 0.81088 0.33105 0.23158 1.00000
H22 H 0.89355 0.52304 0.31515 1.00000
H23 H 0.30767 0.50803 0.56137 1.00000
H24 H 0.17860 0.47255 0.66815 1.00000
H25 H 0.75191 0.71063 0.08176 1.00000
H26 H 0.85385 0.57041 0.13767 1.00000
H27 H 0.57948 0.66102 0.48518 1.00000
H28 H 0.43334 0.77815 0.49483 1.00000
H29 H 0.61887 0.40244 0.84914 1.00000
H30 H 0.68276 0.47634 0.98814 1.00000
H31 H 0.43763 0.35941 0.92935 1.00000
H32 H 0.82210 0.14691 0.50805 1.00000
H33 H 0.96540 0.02930 0.49717 1.00000
H34 H 0.11336 0.29862 0.55800 1.00000
H35 H 0.06480 0.97065 0.96068 1.00000
H36 H 0.00122 0.76474 0.98497 1.00000
Br1 Br 0.89379 0.69795 0.47199 1.00000
Br2 Br 0.14388 0.32731 0.95984 1.00000
Br3 Br 0.49906 0.09379 0.54026 1.00000
Br4 Br 0.55859 0.88367 0.97631 1.00000
O1 O 0.28359 0.92329 0.75698 1.00000
O2 O 0.65110 0.12417 0.20705 1.00000
O3 O 0.99075 0.05732 0.74156 1.00000
O4 O 0.89235 0.92251 0.25303 1.00000
O5 O 0.67139 0.80973 0.74577 1.00000
O6 O 0.32549 0.15092 0.29385 1.00000
O7 O 0.69175 0.45844 0.73702 1.00000
O8 O 0.27784 0.46661 0.28603 1.00000
O9 O 0.09499 0.55057 0.75599 1.00000
O10 O 0.91592 0.46223 0.24700 1.00000
O11 O 0.23409 0.41215 0.60724 1.00000
O12 O 0.81113 0.61261 0.06734 1.00000
O13 O 0.43273 0.64796 0.47953 1.00000
O14 O 0.58296 0.37117 0.92395 1.00000
O15 O 0.95813 0.15589 0.49175 1.00000
O16 O 0.04599 0.84435 0.92848 1.00000
