MnH4S2O9
Alexandria ALEXAlex-ID: agm006235488 · 空间群: P2_1/c (#14)
基础信息
化学式
MnH4S2O9
Alex-ID
agm006235488
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
725.88
ų
晶胞参数 a
5.1036
Å
晶胞参数 b
8.8854
Å
晶胞参数 c
16.9649
Å
α 角
70.66
°
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
MnH4S2O9
Mn
4.00 · 6.3%
H
16.00 · 25.0%
S
8.00 · 12.5%
O
36.00 · 56.3%
能量与稳定性
凸包上方能量
0.0012
eV/atom
形成能
-1.8177
eV/atom
校正后总能量
-416.3605
eV
原始总能量
-379.0470
eV
电子结构
间接带隙
4.5166
eV
直接带隙
4.5380
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB
其他信息
原型 ID
AB2C4D9_12_spg14
分解产物
H10SO8 MnH2(SO4)2 MnH2SO5
计算时间
2024-11-06 18:51:44
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: agm006235488).
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 agm006235488
data_agm006235488
_cell_length_a 5.10359
_cell_length_b 8.88540
_cell_length_c 16.96487
_cell_angle_alpha 70.65655
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 725.88499
_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 0.75231 0.24160 0.01366 1.00000
Mn2 Mn 0.25231 0.75840 0.48634 1.00000
Mn3 Mn 0.24769 0.75840 0.98634 1.00000
Mn4 Mn 0.74769 0.24160 0.51366 1.00000
H1 H 0.22923 0.40171 0.78490 1.00000
H2 H 0.72923 0.59829 0.71510 1.00000
H3 H 0.77077 0.59829 0.21510 1.00000
H4 H 0.27077 0.40171 0.28490 1.00000
H5 H 0.92660 0.15478 0.77381 1.00000
H6 H 0.42660 0.84522 0.72619 1.00000
H7 H 0.07340 0.84522 0.22619 1.00000
H8 H 0.57340 0.15478 0.27381 1.00000
H9 H 0.18735 0.30427 0.68325 1.00000
H10 H 0.68735 0.69573 0.81675 1.00000
H11 H 0.81265 0.69573 0.31675 1.00000
H12 H 0.31265 0.30427 0.18325 1.00000
H13 H 0.36901 0.19414 0.75394 1.00000
H14 H 0.86901 0.80586 0.74606 1.00000
H15 H 0.63099 0.80586 0.24606 1.00000
H16 H 0.13099 0.19414 0.25394 1.00000
S1 S 0.24230 0.46539 0.89890 1.00000
S2 S 0.74230 0.53461 0.60110 1.00000
S3 S 0.75770 0.53461 0.10110 1.00000
S4 S 0.25770 0.46539 0.39890 1.00000
S5 S 0.75121 0.00082 0.88827 1.00000
S6 S 0.25121 0.99918 0.61173 1.00000
S7 S 0.24879 0.99918 0.11173 1.00000
S8 S 0.74879 0.00082 0.38827 1.00000
O1 O 0.40144 0.32315 0.93827 1.00000
O2 O 0.90144 0.67685 0.56173 1.00000
O3 O 0.59856 0.67685 0.06173 1.00000
O4 O 0.09856 0.32315 0.43827 1.00000
O5 O 0.96642 0.44211 0.92524 1.00000
O6 O 0.46642 0.55789 0.57476 1.00000
O7 O 0.03358 0.55789 0.07476 1.00000
O8 O 0.53358 0.44211 0.42524 1.00000
O9 O 0.35301 0.61291 0.90687 1.00000
O10 O 0.85301 0.38709 0.59313 1.00000
O11 O 0.64699 0.38709 0.09313 1.00000
O12 O 0.14699 0.61291 0.40687 1.00000
O13 O 0.25173 0.50070 0.80184 1.00000
O14 O 0.75173 0.49930 0.69816 1.00000
O15 O 0.74827 0.49930 0.19816 1.00000
O16 O 0.24827 0.50070 0.30184 1.00000
O17 O 0.47440 0.95851 0.90350 1.00000
O18 O 0.97440 0.04149 0.59650 1.00000
O19 O 0.52560 0.04149 0.09650 1.00000
O20 O 0.02560 0.95851 0.40350 1.00000
O21 O 0.92116 0.86077 0.90092 1.00000
O22 O 0.42116 0.13923 0.59908 1.00000
O23 O 0.07884 0.13923 0.09908 1.00000
O24 O 0.57884 0.86077 0.40092 1.00000
O25 O 0.85075 0.10873 0.93013 1.00000
O26 O 0.35075 0.89127 0.56987 1.00000
O27 O 0.14925 0.89127 0.06987 1.00000
O28 O 0.64925 0.10873 0.43013 1.00000
O29 O 0.75215 0.09789 0.79077 1.00000
O30 O 0.25215 0.90211 0.70923 1.00000
O31 O 0.24785 0.90211 0.20923 1.00000
O32 O 0.74785 0.09789 0.29077 1.00000
O33 O 0.20605 0.25684 0.74417 1.00000
O34 O 0.70605 0.74316 0.75583 1.00000
O35 O 0.79395 0.74316 0.25583 1.00000
O36 O 0.29395 0.25684 0.24417 1.00000
