Mg2Mn3O7

Alexandria ALEX

Alex-ID: agm005263392 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg2Mn3O7

Alex-ID

agm005263392

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

288.63

Å³

晶胞参数 a

7.1061

晶胞参数 b

6.4329

晶胞参数 c

7.8205

α 角

124.13

β 角

92.87

γ 角

98.61

组成

元素组成（原子分数）

组成信息

化学式

Mg2Mn3O7

4.00 · 16.7%

6.00 · 25.0%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.2479

eV/atom

形成能

-2.1016

eV/atom

校正后总能量

-181.2501

原始总能量

-161.3329

电子结构

间接带隙

0.8513

直接带隙

0.8957

费米能级态密度

-0.0869

总磁矩

26.0000

μB

其他信息

原型 ID

A2B3C7_270_spg2

分解产物

Mn2O3 Mg2MnO4

计算时间

2023-05-10 06:00:46.296174

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: agm005263392).

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 agm005263392
data_agm005263392
_cell_length_a     7.10615
_cell_length_b     6.43285
_cell_length_c     7.82049
_cell_angle_alpha  124.13168
_cell_angle_beta   92.86754
_cell_angle_gamma  98.61445
_cell_volume       288.62685
_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 0.30929 0.56014 0.49797 1.00000
  Mg2 Mg 0.00602 0.51204 0.81413 1.00000
  Mg3 Mg 0.99398 0.48796 0.18587 1.00000
  Mg4 Mg 0.69071 0.43986 0.50203 1.00000
  Mn1 Mn 0.15795 0.97945 0.80289 1.00000
  Mn2 Mn 0.73542 0.04332 0.66659 1.00000
  Mn3 Mn 0.55806 0.47165 0.16235 1.00000
  Mn4 Mn 0.44194 0.52835 0.83765 1.00000
  Mn5 Mn 0.26458 0.95668 0.33341 1.00000
  Mn6 Mn 0.84205 0.02055 0.19711 1.00000
  O1 O 0.84589 0.19826 0.50073 1.00000
  O2 O 0.43731 0.70487 0.13288 1.00000
  O3 O 0.56670 0.68327 0.46078 1.00000
  O4 O 0.86673 0.73385 0.76388 1.00000
  O5 O 0.75423 0.31870 0.22105 1.00000
  O6 O 0.98383 0.75733 0.13423 1.00000
  O7 O 0.71527 0.81986 0.89982 1.00000
  O8 O 0.28473 0.18014 0.10018 1.00000
  O9 O 0.01617 0.24267 0.86577 1.00000
  O10 O 0.24577 0.68130 0.77895 1.00000
  O11 O 0.13327 0.26615 0.23612 1.00000
  O12 O 0.43330 0.31673 0.53922 1.00000
  O13 O 0.56269 0.29513 0.86712 1.00000
  O14 O 0.15411 0.80174 0.49927 1.00000

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