Mn11In25O48

Alexandria ALEX

Alex-ID: agm005247347 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Mn11In25O48

Alex-ID

agm005247347

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

1,164.62

Å³

晶胞参数 a

11.2571

晶胞参数 b

11.2571

晶胞参数 c

11.2556

α 角

80.42

β 角

80.42

γ 角

120.01

组成

元素组成（原子分数）

组成信息

化学式

Mn11In25O48

11.00 · 13.1%

25.00 · 29.8%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-1.9861

eV/atom

校正后总能量

-574.9347

原始总能量

-522.7354

电子结构

间接带隙

0.0000

直接带隙

0.0190

费米能级态密度

3.6513

总磁矩

55.1859

μB

其他信息

原型 ID

A11B25C48_0_spg8

分解产物

InO MnIn2O4 In2O3

计算时间

2023-04-16 08:07:14.026722

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: agm005247347).

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 agm005247347
data_agm005247347
_cell_length_a     11.25707
_cell_length_b     11.25707
_cell_length_c     11.25558
_cell_angle_alpha  80.42096
_cell_angle_beta   80.42096
_cell_angle_gamma  120.01397
_cell_volume       1164.62030
_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 0.16658 0.49953 0.50035 1.00000
  Mn2 Mn 0.54157 0.87489 0.37532 1.00000
  Mn3 Mn 0.04180 0.37526 0.87478 1.00000
  Mn4 Mn 0.83358 0.83358 0.50032 1.00000
  Mn5 Mn 0.33356 0.33356 0.00025 1.00000
  Mn6 Mn 0.49953 0.16658 0.50035 1.00000
  Mn7 Mn 0.00020 0.66650 0.99944 1.00000
  Mn8 Mn 0.70814 0.70814 0.87477 1.00000
  Mn9 Mn 0.37526 0.04180 0.87478 1.00000
  Mn10 Mn 0.87489 0.54157 0.37532 1.00000
  Mn11 Mn 0.66650 0.00020 0.99944 1.00000
  In1 In 0.10291 0.93579 0.18593 1.00000
  In2 In 0.10422 0.43977 0.18604 1.00000
  In3 In 0.20832 0.20832 0.37496 1.00000
  In4 In 0.43843 0.60690 0.18604 1.00000
  In5 In 0.10357 0.93512 0.68929 1.00000
  In6 In 0.27083 0.77113 0.18743 1.00000
  In7 In 0.60690 0.43843 0.18604 1.00000
  In8 In 0.52275 0.52275 0.43871 1.00000
  In9 In 0.02067 0.02067 0.93722 1.00000
  In10 In 0.27197 0.27197 0.68953 1.00000
  In11 In 0.77059 0.77059 0.18732 1.00000
  In12 In 0.18712 0.85146 0.43864 1.00000
  In13 In 0.43977 0.10422 0.18604 1.00000
  In14 In 0.60455 0.43772 0.68787 1.00000
  In15 In 0.43772 0.60455 0.68787 1.00000
  In16 In 0.27098 0.77044 0.68764 1.00000
  In17 In 0.93579 0.10291 0.18593 1.00000
  In18 In 0.77113 0.27083 0.18743 1.00000
  In19 In 0.60358 0.93727 0.68764 1.00000
  In20 In 0.35430 0.68787 0.93711 1.00000
  In21 In 0.85146 0.18712 0.43864 1.00000
  In22 In 0.93512 0.10357 0.68929 1.00000
  In23 In 0.77044 0.27098 0.68764 1.00000
  In24 In 0.68787 0.35430 0.93711 1.00000
  In25 In 0.93727 0.60358 0.68764 1.00000
  O1 O 0.13227 0.13227 0.06742 1.00000
  O2 O 0.23070 0.05221 0.30816 1.00000
  O3 O 0.05221 0.23070 0.30816 1.00000
  O4 O 0.15664 0.64561 0.06639 1.00000
  O5 O 0.31083 0.48960 0.06761 1.00000
  O6 O 0.48960 0.31083 0.06761 1.00000
  O7 O 0.46571 0.80026 0.06644 1.00000
  O8 O 0.23369 0.56673 0.29905 1.00000
  O9 O 0.40901 0.40901 0.30810 1.00000
  O10 O 0.14147 0.14147 0.57558 1.00000
  O11 O 0.64054 0.64054 0.07620 1.00000
  O12 O 0.07592 0.74303 0.30809 1.00000
  O13 O 0.30793 0.97521 0.07621 1.00000
  O14 O 0.21872 0.06409 0.80753 1.00000
  O15 O 0.06409 0.21872 0.80753 1.00000
  O16 O 0.71820 0.56356 0.30812 1.00000
  O17 O 0.56356 0.71820 0.30812 1.00000
  O18 O 0.38532 0.89775 0.30817 1.00000
  O19 O 0.82205 0.97674 0.06611 1.00000
  O20 O 0.97674 0.82205 0.06611 1.00000
  O21 O 0.47726 0.32319 0.56688 1.00000
  O22 O 0.64561 0.15664 0.06639 1.00000
  O23 O 0.32319 0.47726 0.56688 1.00000
  O24 O 0.14410 0.65494 0.56756 1.00000
  O25 O 0.29855 0.96560 0.56679 1.00000
  O26 O 0.90071 0.90071 0.29895 1.00000
  O27 O 0.40119 0.40119 0.79997 1.00000
  O28 O 0.56673 0.23369 0.29905 1.00000
  O29 O 0.63329 0.63329 0.56778 1.00000
  O30 O 0.80026 0.46571 0.06644 1.00000
  O31 O 0.06693 0.73247 0.79936 1.00000
  O32 O 0.97521 0.30793 0.07621 1.00000
  O33 O 0.24255 0.57564 0.80818 1.00000
  O34 O 0.74303 0.07592 0.30809 1.00000
  O35 O 0.47474 0.80802 0.57570 1.00000
  O36 O 0.73107 0.55231 0.80825 1.00000
  O37 O 0.89775 0.38532 0.30817 1.00000
  O38 O 0.39706 0.88551 0.80797 1.00000
  O39 O 0.55231 0.73107 0.80825 1.00000
  O40 O 0.99027 0.81143 0.56677 1.00000
  O41 O 0.65494 0.14410 0.56756 1.00000
  O42 O 0.81143 0.99027 0.56677 1.00000
  O43 O 0.73247 0.06693 0.79936 1.00000
  O44 O 0.96560 0.29855 0.56679 1.00000
  O45 O 0.90946 0.90946 0.80720 1.00000
  O46 O 0.80802 0.47474 0.57570 1.00000
  O47 O 0.57564 0.24255 0.80818 1.00000
  O48 O 0.88551 0.39706 0.80797 1.00000

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