MgH18Br2O9
Alexandria ALEXAlex-ID: agm005248941 · 空间群: C2/c (#15)
基础信息
化学式
MgH18Br2O9
Alex-ID
agm005248941
元素数
4
位点数
60
空间群
C2/c (#15)
晶系
monoclinic
体积
624.63
ų
晶胞参数 a
6.5187
Å
晶胞参数 b
6.7874
Å
晶胞参数 c
16.0989
Å
α 角
91.14
°
β 角
90.00
°
γ 角
118.70
°
组成
元素组成（原子分数）
组成信息
化学式
MgH18Br2O9
Mg
2.00 · 3.3%
H
36.00 · 60.0%
Br
4.00 · 6.7%
O
18.00 · 30.0%
能量与稳定性
凸包上方能量
0.0047
eV/atom
形成能
-1.4098
eV/atom
校正后总能量
-300.3460
eV
原始总能量
-287.7048
eV
电子结构
间接带隙
4.4477
eV
直接带隙
4.4853
eV
费米能级态密度
0.0000
总磁矩
0.1967
μB
其他信息
原型 ID
AB2C9D18_4_spg15
分解产物
MgH16(BrO4)2 H2O
计算时间
2024-10-04 20:32:10
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: agm005248941).
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 agm005248941
data_agm005248941
_cell_length_a 6.51872
_cell_length_b 6.78736
_cell_length_c 16.09887
_cell_angle_alpha 91.13805
_cell_angle_beta 90.00000
_cell_angle_gamma 118.69915
_cell_volume 624.63030
_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
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.50000 0.00000 0.50000 1.00000
H1 H 0.71091 0.45711 0.95677 1.00000
H2 H 0.25380 0.54289 0.54323 1.00000
H3 H 0.28909 0.54289 0.04323 1.00000
H4 H 0.74620 0.45711 0.45677 1.00000
H5 H 0.72467 0.43700 0.05472 1.00000
H6 H 0.28767 0.56300 0.44528 1.00000
H7 H 0.27533 0.56300 0.94528 1.00000
H8 H 0.71233 0.43700 0.55472 1.00000
H9 H 0.80284 0.62866 0.82603 1.00000
H10 H 0.17419 0.37134 0.67397 1.00000
H11 H 0.19716 0.37134 0.17397 1.00000
H12 H 0.82581 0.62866 0.32603 1.00000
H13 H 0.52855 0.97638 0.83211 1.00000
H14 H 0.55216 0.02362 0.66789 1.00000
H15 H 0.47145 0.02362 0.16789 1.00000
H16 H 0.44784 0.97638 0.33211 1.00000
H17 H 0.06566 0.86281 0.92507 1.00000
H18 H 0.20285 0.13719 0.57493 1.00000
H19 H 0.93434 0.13719 0.07493 1.00000
H20 H 0.79715 0.86281 0.42507 1.00000
H21 H 0.79299 0.10574 0.86350 1.00000
H22 H 0.68725 0.89426 0.63650 1.00000
H23 H 0.20701 0.89426 0.13650 1.00000
H24 H 0.31275 0.10574 0.36350 1.00000
H25 H 0.33634 0.12584 0.76441 1.00000
H26 H 0.21050 0.87416 0.73559 1.00000
H27 H 0.66366 0.87416 0.23559 1.00000
H28 H 0.78950 0.12584 0.26441 1.00000
H29 H 0.21991 0.12295 0.91470 1.00000
H30 H 0.09696 0.87705 0.58530 1.00000
H31 H 0.78009 0.87705 0.08530 1.00000
H32 H 0.90304 0.12295 0.41470 1.00000
H33 H 0.70808 0.75139 0.88486 1.00000
H34 H 0.95668 0.24861 0.61514 1.00000
H35 H 0.29192 0.24861 0.11514 1.00000
H36 H 0.04332 0.75139 0.38486 1.00000
Br1 Br 0.82971 0.64590 0.17898 1.00000
Br2 Br 0.18382 0.35410 0.32102 1.00000
Br3 Br 0.17029 0.35410 0.82102 1.00000
Br4 Br 0.81618 0.64590 0.67898 1.00000
O1 O 0.21331 0.99512 0.94496 1.00000
O2 O 0.21819 0.00488 0.55504 1.00000
O3 O 0.78669 0.00488 0.05504 1.00000
O4 O 0.78181 0.99512 0.44496 1.00000
O5 O 0.67265 0.34796 0.00234 1.00000
O6 O 0.32468 0.65204 0.49766 1.00000
O7 O 0.32735 0.65204 0.99766 1.00000
O8 O 0.67532 0.34796 0.50234 1.00000
O9 O 0.63434 0.98725 0.87897 1.00000
O10 O 0.64708 0.01275 0.62103 1.00000
O11 O 0.36566 0.01275 0.12103 1.00000
O12 O 0.35292 0.98725 0.37897 1.00000
O13 O 0.79625 0.66621 0.88528 1.00000
O14 O 0.13004 0.33379 0.61472 1.00000
O15 O 0.20375 0.33379 0.11472 1.00000
O16 O 0.86996 0.66621 0.38528 1.00000
O17 O 0.36714 0.00000 0.75000 1.00000
O18 O 0.63286 1.00000 0.25000 1.00000
