MnH8(ClO5)2

Alexandria ALEX

Alex-ID: agm006709449 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnH8(ClO5)2

Alex-ID

agm006709449

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

506.21

Å³

晶胞参数 a

8.2607

晶胞参数 b

7.0151

晶胞参数 c

8.8988

α 角

90.00

β 角

101.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnH8(ClO5)2

2.00 · 4.8%

16.00 · 38.1%

4.00 · 9.5%

20.00 · 47.6%

能量与稳定性

凸包上方能量

0.0184

eV/atom

形成能

-1.1851

eV/atom

校正后总能量

-224.1292

原始总能量

-206.7217

电子结构

间接带隙

4.5752

直接带隙

4.5878

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C8D10_3_spg14

分解产物

MnO2 H2O ClO2

计算时间

2024-12-11 00:11:59

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: agm006709449).

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 agm006709449
data_agm006709449
_cell_length_a     8.26070
_cell_length_b     7.01506
_cell_length_c     8.89877
_cell_angle_alpha  90.00000
_cell_angle_beta   100.99733
_cell_angle_gamma  90.00000
_cell_volume       506.20789
_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 0.84104 0.00038 0.24458 1.00000
  H2 H 0.15896 0.50038 0.25542 1.00000
  H3 H 0.15896 0.99962 0.75542 1.00000
  H4 H 0.84104 0.49962 0.74458 1.00000
  H5 H 0.00560 0.11671 0.30495 1.00000
  H6 H 0.99440 0.61671 0.19505 1.00000
  H7 H 0.99440 0.88329 0.69505 1.00000
  H8 H 0.00560 0.38329 0.80495 1.00000
  H9 H 0.27732 0.77138 0.07416 1.00000
  H10 H 0.72268 0.27138 0.42584 1.00000
  H11 H 0.72268 0.22862 0.92584 1.00000
  H12 H 0.27732 0.72862 0.57416 1.00000
  H13 H 0.27400 0.89141 0.22588 1.00000
  H14 H 0.72600 0.39141 0.27412 1.00000
  H15 H 0.72600 0.10859 0.77412 1.00000
  H16 H 0.27400 0.60859 0.72588 1.00000
  Cl1 Cl 0.30106 0.35849 0.02408 1.00000
  Cl2 Cl 0.69894 0.85849 0.47592 1.00000
  Cl3 Cl 0.69894 0.64151 0.97592 1.00000
  Cl4 Cl 0.30106 0.14151 0.52408 1.00000
  O1 O 0.12176 0.28777 0.97171 1.00000
  O2 O 0.87824 0.78777 0.52829 1.00000
  O3 O 0.87824 0.71223 0.02829 1.00000
  O4 O 0.12176 0.21223 0.47171 1.00000
  O5 O 0.32646 0.38016 0.19344 1.00000
  O6 O 0.67354 0.88016 0.30656 1.00000
  O7 O 0.67354 0.61984 0.80656 1.00000
  O8 O 0.32646 0.11984 0.69344 1.00000
  O9 O 0.30391 0.94629 0.45454 1.00000
  O10 O 0.69609 0.44629 0.04546 1.00000
  O11 O 0.69609 0.05371 0.54546 1.00000
  O12 O 0.30391 0.55371 0.95454 1.00000
  O13 O 0.92845 0.07665 0.21090 1.00000
  O14 O 0.07155 0.57665 0.28910 1.00000
  O15 O 0.07155 0.92335 0.78910 1.00000
  O16 O 0.92845 0.42335 0.71090 1.00000
  O17 O 0.24308 0.89327 0.11374 1.00000
  O18 O 0.75692 0.39327 0.38626 1.00000
  O19 O 0.75692 0.10673 0.88626 1.00000
  O20 O 0.24308 0.60673 0.61374 1.00000

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