MnH12S2(NO5)2

Alexandria ALEX

Alex-ID: agm005248353 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnH12S2(NO5)2

Alex-ID

agm005248353

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

534.34

Å³

晶胞参数 a

5.4245

晶胞参数 b

6.3753

晶胞参数 c

15.5054

α 角

85.20

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

MnH12S2(NO5)2

2.00 · 3.7%

24.00 · 44.4%

4.00 · 7.4%

20.00 · 37.0%

能量与稳定性

凸包上方能量

0.0605

eV/atom

形成能

-1.4073

eV/atom

校正后总能量

-319.5685

原始总能量

-299.5071

电子结构

间接带隙

4.2893

直接带隙

4.2893

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C2D10E12_3_spg14

分解产物

MnH2SO5 H8S(NO2)2 H2O

计算时间

2023-06-10 04:38:22.020113

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: agm005248353).

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 agm005248353
data_agm005248353
_cell_length_a     5.42445
_cell_length_b     6.37533
_cell_length_c     15.50542
_cell_angle_alpha  85.19872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.33739
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.11115 0.88940 0.29664 1.00000
  H2 H 0.72177 0.77788 0.13139 1.00000
  H3 H 0.38885 0.88940 0.79664 1.00000
  H4 H 0.77823 0.77788 0.63139 1.00000
  H5 H 0.56967 0.78273 0.04360 1.00000
  H6 H 0.93033 0.78273 0.54360 1.00000
  H7 H 0.17871 0.70714 0.43562 1.00000
  H8 H 0.32129 0.70714 0.93562 1.00000
  H9 H 0.10743 0.63080 0.28462 1.00000
  H10 H 0.22883 0.60991 0.03161 1.00000
  H11 H 0.39257 0.63080 0.78462 1.00000
  H12 H 0.27117 0.60991 0.53161 1.00000
  H13 H 0.72883 0.39009 0.46839 1.00000
  H14 H 0.60743 0.36920 0.21538 1.00000
  H15 H 0.77117 0.39009 0.96839 1.00000
  H16 H 0.89257 0.36920 0.71538 1.00000
  H17 H 0.67871 0.29286 0.06438 1.00000
  H18 H 0.82129 0.29286 0.56438 1.00000
  H19 H 0.06967 0.21727 0.45640 1.00000
  H20 H 0.43033 0.21727 0.95640 1.00000
  H21 H 0.22177 0.22212 0.36861 1.00000
  H22 H 0.61115 0.11060 0.20336 1.00000
  H23 H 0.27823 0.22212 0.86861 1.00000
  H24 H 0.88885 0.11060 0.70336 1.00000
  S1 S 0.74167 0.74790 0.32734 1.00000
  S2 S 0.75833 0.74790 0.82734 1.00000
  S3 S 0.24167 0.25210 0.17266 1.00000
  S4 S 0.25833 0.25210 0.67266 1.00000
  N1 N 0.05201 0.74444 0.32367 1.00000
  N2 N 0.44799 0.74444 0.82367 1.00000
  N3 N 0.55201 0.25556 0.17633 1.00000
  N4 N 0.94799 0.25556 0.67633 1.00000
  O1 O 0.68784 0.92243 0.38089 1.00000
  O2 O 0.81216 0.92243 0.88089 1.00000
  O3 O 0.64291 0.79292 0.23916 1.00000
  O4 O 0.73920 0.78833 0.06769 1.00000
  O5 O 0.85709 0.79292 0.73916 1.00000
  O6 O 0.76080 0.78833 0.56769 1.00000
  O7 O 0.22097 0.73925 0.49603 1.00000
  O8 O 0.27903 0.73925 0.99603 1.00000
  O9 O 0.67145 0.53944 0.36554 1.00000
  O10 O 0.82855 0.53944 0.86554 1.00000
  O11 O 0.17145 0.46056 0.13446 1.00000
  O12 O 0.32855 0.46056 0.63446 1.00000
  O13 O 0.72097 0.26075 0.00397 1.00000
  O14 O 0.77903 0.26075 0.50397 1.00000
  O15 O 0.23920 0.21167 0.43231 1.00000
  O16 O 0.14291 0.20708 0.26084 1.00000
  O17 O 0.26080 0.21167 0.93231 1.00000
  O18 O 0.35709 0.20708 0.76084 1.00000
  O19 O 0.18784 0.07757 0.11911 1.00000
  O20 O 0.31216 0.07757 0.61911 1.00000

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