MnI3O11

Alexandria ALEX

Alex-ID: agm008290312 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnI3O11

Alex-ID

agm008290312

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

570.18

Å³

晶胞参数 a

8.6355

晶胞参数 b

8.1956

晶胞参数 c

9.4222

α 角

77.89

β 角

66.61

γ 角

69.16

组成

元素组成（原子分数）

组成信息

化学式

MnI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9418

eV/atom

校正后总能量

-164.9747

原始总能量

-146.1626

电子结构

间接带隙

1.5328

直接带隙

1.5956

费米能级态密度

-0.0001

总磁矩

11.9004

μB

其他信息

原型 ID

AB3C11_68_spg2

分解产物

MnI3O11

计算时间

2025-02-26 13:40:23

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: agm008290312).

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 agm008290312
data_agm008290312
_cell_length_a     8.63548
_cell_length_b     8.19564
_cell_length_c     9.42221
_cell_angle_alpha  77.88960
_cell_angle_beta   66.61075
_cell_angle_gamma  69.16105
_cell_volume       570.17695
_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 0.03581 0.21986 0.63850 1.00000
  Mn2 Mn 0.96419 0.78014 0.36150 1.00000
  I1 I 0.84790 0.22010 0.32404 1.00000
  I2 I 0.15210 0.77990 0.67596 1.00000
  I3 I 0.32577 0.43710 0.34537 1.00000
  I4 I 0.67423 0.56290 0.65463 1.00000
  I5 I 0.68156 0.18846 0.98155 1.00000
  I6 I 0.31844 0.81154 0.01845 1.00000
  O1 O 0.78940 0.01101 0.39268 1.00000
  O2 O 0.21060 0.98899 0.60732 1.00000
  O3 O 0.91381 0.23699 0.48194 1.00000
  O4 O 0.08619 0.76301 0.51806 1.00000
  O5 O 0.62543 0.36540 0.39357 1.00000
  O6 O 0.37457 0.63460 0.60643 1.00000
  O7 O 0.23636 0.30959 0.52979 1.00000
  O8 O 0.76364 0.69041 0.47021 1.00000
  O9 O 0.11341 0.54456 0.30504 1.00000
  O10 O 0.88659 0.45544 0.69496 1.00000
  O11 O 0.41512 0.26252 0.21657 1.00000
  O12 O 0.58488 0.73748 0.78343 1.00000
  O13 O 0.88278 0.09686 0.80661 1.00000
  O14 O 0.11722 0.90314 0.19339 1.00000
  O15 O 0.79380 0.27239 0.06263 1.00000
  O16 O 0.20620 0.72761 0.93737 1.00000
  O17 O 0.56064 0.36857 0.87918 1.00000
  O18 O 0.43936 0.63143 0.12082 1.00000
  O19 O 0.21598 0.25694 0.98115 1.00000
  O20 O 0.78402 0.74306 0.01885 1.00000
  O21 O 0.17823 0.34847 0.87054 1.00000
  O22 O 0.82177 0.65153 0.12946 1.00000

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