MgMn2O4

Alexandria ALEX

Alex-ID: agm005274428 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MgMn2O4

Alex-ID

agm005274428

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

171.40

Å³

晶胞参数 a

7.8396

晶胞参数 b

7.8396

晶胞参数 c

9.5506

α 角

54.91

β 角

54.91

γ 角

21.10

组成

元素组成（原子分数）

组成信息

化学式

MgMn2O4

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1238

eV/atom

形成能

-2.2026

eV/atom

校正后总能量

-110.3696

原始总能量

-98.0278

电子结构

间接带隙

0.6824

直接带隙

1.2323

费米能级态密度

-0.0333

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C4_490_spg12

分解产物

MgMn2O4

计算时间

2023-05-06 19:05:42.809349

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: agm005274428).

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 agm005274428
data_agm005274428
_cell_length_a     7.83955
_cell_length_b     7.83955
_cell_length_c     9.55059
_cell_angle_alpha  54.90973
_cell_angle_beta   54.90973
_cell_angle_gamma  21.09779
_cell_volume       171.39723
_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
  Mg1 Mg 0.30363 0.30363 0.17791 1.00000
  Mg2 Mg 0.69637 0.69637 0.82209 1.00000
  Mn1 Mn 0.61133 0.61133 0.17757 1.00000
  Mn2 Mn 0.14730 0.14730 0.52270 1.00000
  Mn3 Mn 0.85270 0.85270 0.47730 1.00000
  Mn4 Mn 0.38867 0.38867 0.82243 1.00000
  O1 O 0.85845 0.85845 0.72147 1.00000
  O2 O 0.44444 0.44444 0.33756 1.00000
  O3 O 0.55556 0.55556 0.66244 1.00000
  O4 O 0.14155 0.14155 0.27853 1.00000
  O5 O 0.13615 0.13615 0.00877 1.00000
  O6 O 0.75721 0.75721 0.36612 1.00000
  O7 O 0.86385 0.86385 0.99123 1.00000
  O8 O 0.24279 0.24279 0.63388 1.00000

获取直接链接