MnZn2H24(BrO2)6
Alexandria ALEXAlex-ID: agm006306271 · 空间群: P31c (#159)
基础信息
化学式
MnZn2H24(BrO2)6
Alex-ID
agm006306271
元素数
5
位点数
90
空间群
P31c (#159)
晶系
trigonal
体积
1,108.17
ų
晶胞参数 a
10.2961
Å
晶胞参数 b
10.2961
Å
晶胞参数 c
12.0706
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
MnZn2H24(BrO2)6
Mn
2.00 · 2.2%
Zn
4.00 · 4.4%
H
48.00 · 53.3%
Br
12.00 · 13.3%
O
24.00 · 26.7%
能量与稳定性
凸包上方能量
0.0432
eV/atom
形成能
-1.2484
eV/atom
校正后总能量
-430.3879
eV
原始总能量
-410.1712
eV
电子结构
间接带隙
3.4620
eV
直接带隙
3.4720
eV
费米能级态密度
0.0000
总磁矩
9.9945
μB
其他信息
原型 ID
AB2C6D12E24_11_spg159
分解产物
H2O MnH2Br2O ZnBr2
计算时间
2024-11-10 00:41:47.746674
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: agm006306271).
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 agm006306271
data_agm006306271
_cell_length_a 10.29612
_cell_length_b 10.29612
_cell_length_c 12.07058
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1108.16910
_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
Mn1 Mn 0.66667 0.33333 0.50172 1.00000
Mn2 Mn 0.33333 0.66667 0.00172 1.00000
Zn1 Zn 0.66667 0.33333 0.00403 1.00000
Zn2 Zn 0.33333 0.66667 0.50403 1.00000
Zn3 Zn 0.00000 0.00000 0.39868 1.00000
Zn4 Zn 0.00000 0.00000 0.89868 1.00000
H1 H 0.56051 0.05064 0.09401 1.00000
H2 H 0.49013 0.43949 0.09401 1.00000
H3 H 0.94936 0.50987 0.09401 1.00000
H4 H 0.50987 0.94936 0.59401 1.00000
H5 H 0.05064 0.56051 0.59401 1.00000
H6 H 0.43949 0.49013 0.59401 1.00000
H7 H 0.53412 0.14703 0.18109 1.00000
H8 H 0.61292 0.46588 0.18109 1.00000
H9 H 0.85297 0.38708 0.18109 1.00000
H10 H 0.38708 0.85297 0.68109 1.00000
H11 H 0.14703 0.53412 0.68109 1.00000
H12 H 0.46588 0.61292 0.68109 1.00000
H13 H 0.47106 0.37836 0.89114 1.00000
H14 H 0.90730 0.52894 0.89114 1.00000
H15 H 0.62164 0.09270 0.89114 1.00000
H16 H 0.09270 0.62164 0.39114 1.00000
H17 H 0.37836 0.47106 0.39114 1.00000
H18 H 0.52894 0.90730 0.39114 1.00000
H19 H 0.46917 0.24906 0.82290 1.00000
H20 H 0.77989 0.53083 0.82290 1.00000
H21 H 0.75094 0.22011 0.82290 1.00000
H22 H 0.22011 0.75094 0.32290 1.00000
H23 H 0.24906 0.46917 0.32290 1.00000
H24 H 0.53083 0.77989 0.32290 1.00000
H25 H 0.12877 0.28903 0.46899 1.00000
H26 H 0.16026 0.87123 0.46899 1.00000
H27 H 0.71097 0.83974 0.46899 1.00000
H28 H 0.83974 0.71097 0.96899 1.00000
H29 H 0.28903 0.12877 0.96899 1.00000
H30 H 0.87123 0.16026 0.96899 1.00000
H31 H 0.97672 0.19377 0.53545 1.00000
H32 H 0.21705 0.02328 0.53545 1.00000
H33 H 0.80623 0.78295 0.53545 1.00000
H34 H 0.78295 0.80623 0.03545 1.00000
H35 H 0.19377 0.97672 0.03545 1.00000
H36 H 0.02328 0.21705 0.03545 1.00000
H37 H 0.28666 0.12477 0.31099 1.00000
H38 H 0.83811 0.71334 0.31099 1.00000
H39 H 0.87523 0.16189 0.31099 1.00000
H40 H 0.16189 0.87523 0.81099 1.00000
H41 H 0.12477 0.28666 0.81099 1.00000
H42 H 0.71334 0.83811 0.81099 1.00000
H43 H 0.20178 0.18832 0.23662 1.00000
H44 H 0.98653 0.79822 0.23662 1.00000
H45 H 0.81168 0.01347 0.23662 1.00000
H46 H 0.01347 0.81168 0.73662 1.00000
H47 H 0.18832 0.20178 0.73662 1.00000
H48 H 0.79822 0.98653 0.73662 1.00000
Br1 Br 0.49169 0.10037 0.36377 1.00000
Br2 Br 0.60868 0.50831 0.36377 1.00000
Br3 Br 0.89963 0.39132 0.36377 1.00000
Br4 Br 0.39132 0.89963 0.86377 1.00000
Br5 Br 0.10037 0.49169 0.86377 1.00000
Br6 Br 0.50831 0.60868 0.86377 1.00000
Br7 Br 0.74849 0.16486 0.62819 1.00000
Br8 Br 0.41637 0.25151 0.62819 1.00000
Br9 Br 0.83514 0.58363 0.62819 1.00000
Br10 Br 0.58363 0.83514 0.12819 1.00000
Br11 Br 0.16486 0.74849 0.12819 1.00000
Br12 Br 0.25151 0.41637 0.12819 1.00000
O1 O 0.54781 0.13949 0.10040 1.00000
O2 O 0.59168 0.45219 0.10040 1.00000
O3 O 0.86051 0.40832 0.10040 1.00000
O4 O 0.40832 0.86051 0.60040 1.00000
O5 O 0.13949 0.54781 0.60040 1.00000
O6 O 0.45219 0.59168 0.60040 1.00000
O7 O 0.47294 0.28278 0.90041 1.00000
O8 O 0.80985 0.52706 0.90041 1.00000
O9 O 0.71722 0.19015 0.90041 1.00000
O10 O 0.19015 0.71722 0.40041 1.00000
O11 O 0.28278 0.47294 0.40041 1.00000
O12 O 0.52706 0.80985 0.40041 1.00000
O13 O 0.06102 0.18919 0.50077 1.00000
O14 O 0.12817 0.93898 0.50077 1.00000
O15 O 0.81081 0.87183 0.50077 1.00000
O16 O 0.87183 0.81081 0.00077 1.00000
O17 O 0.18919 0.06102 0.00077 1.00000
O18 O 0.93898 0.12817 0.00077 1.00000
O19 O 0.18810 0.11326 0.29248 1.00000
O20 O 0.92516 0.81190 0.29248 1.00000
O21 O 0.88674 0.07484 0.29248 1.00000
O22 O 0.07484 0.88674 0.79248 1.00000
O23 O 0.11326 0.18810 0.79248 1.00000
O24 O 0.81190 0.92516 0.79248 1.00000
