MnH10SO9

Alexandria ALEX

Alex-ID: agm005256483 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnH10SO9

Alex-ID

agm005256483

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

388.50

Å³

晶胞参数 a

6.1905

晶胞参数 b

6.2952

晶胞参数 c

10.9585

α 角

75.63

β 角

81.85

γ 角

70.22

组成

元素组成（原子分数）

组成信息

化学式

MnH10SO9

2.00 · 4.8%

20.00 · 47.6%

2.00 · 4.8%

18.00 · 42.9%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-1.5916

eV/atom

校正后总能量

-247.4833

原始总能量

-230.1535

电子结构

间接带隙

3.8808

直接带隙

3.8810

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC9D10_1_spg2

分解产物

MnH2SO5 H2O

计算时间

2023-05-30 03:20:25.989361

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: agm005256483).

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 agm005256483
data_agm005256483
_cell_length_a     6.19048
_cell_length_b     6.29518
_cell_length_c     10.95850
_cell_angle_alpha  75.62550
_cell_angle_beta   81.84968
_cell_angle_gamma  70.22212
_cell_volume       388.50006
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.72517 0.88710 0.86019 1.00000
  H2 H 0.27483 0.11290 0.13981 1.00000
  H3 H 0.76159 0.70229 0.99247 1.00000
  H4 H 0.23841 0.29771 0.00753 1.00000
  H5 H 0.63955 0.35806 0.86850 1.00000
  H6 H 0.36045 0.64194 0.13150 1.00000
  H7 H 0.87862 0.34441 0.79042 1.00000
  H8 H 0.12138 0.65559 0.20958 1.00000
  H9 H 0.62863 0.32724 0.63138 1.00000
  H10 H 0.37137 0.67276 0.36862 1.00000
  H11 H 0.54905 0.60484 0.61337 1.00000
  H12 H 0.45095 0.39516 0.38663 1.00000
  H13 H 0.82283 0.87005 0.62919 1.00000
  H14 H 0.17717 0.12995 0.37081 1.00000
  H15 H 0.09537 0.82500 0.60474 1.00000
  H16 H 0.90463 0.17500 0.39526 1.00000
  H17 H 0.29578 0.61887 0.86072 1.00000
  H18 H 0.70422 0.38113 0.13928 1.00000
  H19 H 0.27348 0.42484 0.79998 1.00000
  H20 H 0.72652 0.57516 0.20002 1.00000
  S1 S 0.34662 0.02233 0.71275 1.00000
  S2 S 0.65338 0.97767 0.28725 1.00000
  O1 O 0.28069 0.91606 0.84478 1.00000
  O2 O 0.71931 0.08394 0.15522 1.00000
  O3 O 0.18124 0.26155 0.67645 1.00000
  O4 O 0.81876 0.73845 0.32355 1.00000
  O5 O 0.34368 0.87646 0.62564 1.00000
  O6 O 0.65632 0.12354 0.37436 1.00000
  O7 O 0.58311 0.04034 0.70885 1.00000
  O8 O 0.41689 0.95966 0.29115 1.00000
  O9 O 0.82895 0.81005 0.92955 1.00000
  O10 O 0.17105 0.18995 0.07045 1.00000
  O11 O 0.80824 0.31756 0.87636 1.00000
  O12 O 0.19176 0.68244 0.12364 1.00000
  O13 O 0.67931 0.46534 0.60196 1.00000
  O14 O 0.32069 0.53466 0.39804 1.00000
  O15 O 0.96755 0.76976 0.59517 1.00000
  O16 O 0.03245 0.23024 0.40483 1.00000
  O17 O 0.34410 0.44927 0.86794 1.00000
  O18 O 0.65590 0.55073 0.13206 1.00000

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