Mn(IO3)3

Alexandria ALEX

Alex-ID: agm012870586 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Mn(IO3)3

Alex-ID

agm012870586

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

409.63

Å³

晶胞参数 a

9.1725

晶胞参数 b

5.4104

晶胞参数 c

9.3201

α 角

90.00

β 角

117.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn(IO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0038

eV/atom

形成能

-1.0155

eV/atom

校正后总能量

-143.2894

原始总能量

-127.2865

电子结构

间接带隙

1.1413

直接带隙

1.1413

费米能级态密度

-0.0094

总磁矩

7.9986

μB

其他信息

原型 ID

AB3C9_29_spg173

分解产物

MnI3O11 Mn(IO3)2 I2O5

计算时间

2025-01-01 02:07:13

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: agm012870586).

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 agm012870586
data_agm012870586
_cell_length_a     9.17254
_cell_length_b     5.41040
_cell_length_c     9.32010
_cell_angle_alpha  90.00000
_cell_angle_beta   117.67086
_cell_angle_gamma  90.00000
_cell_volume       409.63011
_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 0.66165 0.62524 0.32942 1.00000
  Mn2 Mn 0.33835 0.12524 0.67058 1.00000
  I1 I 0.02494 0.49953 0.34671 1.00000
  I2 I 0.30750 0.48266 0.97152 1.00000
  I3 I 0.69250 0.98266 0.02848 1.00000
  I4 I 0.34241 0.00332 0.32216 1.00000
  I5 I 0.97506 0.99953 0.65329 1.00000
  I6 I 0.65759 0.50332 0.67784 1.00000
  O1 O 0.54513 0.87732 0.82464 1.00000
  O2 O 0.70779 0.40088 0.51357 1.00000
  O3 O 0.80524 0.40677 0.27989 1.00000
  O4 O 0.19476 0.90677 0.72011 1.00000
  O5 O 0.29221 0.90088 0.48643 1.00000
  O6 O 0.45487 0.37732 0.17536 1.00000
  O7 O 0.54878 0.83769 0.42021 1.00000
  O8 O 0.11266 0.35126 0.54936 1.00000
  O9 O 0.77509 0.27449 0.82577 1.00000
  O10 O 0.93018 0.75940 0.76284 1.00000
  O11 O 0.85601 0.76531 0.07295 1.00000
  O12 O 0.14399 0.26531 0.92705 1.00000
  O13 O 0.06982 0.25940 0.23716 1.00000
  O14 O 0.41936 0.32715 0.86844 1.00000
  O15 O 0.45122 0.33769 0.57979 1.00000
  O16 O 0.88734 0.85126 0.45064 1.00000
  O17 O 0.58064 0.82715 0.13156 1.00000
  O18 O 0.22491 0.77449 0.17423 1.00000

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