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Mg2FeO3

Alexandria ALEX

Alex-ID: agm102136246 · 空间群: Pm (#6)

基础信息

化学式
Mg2FeO3
Alex-ID
agm102136246
元素数
3
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
68.36
ų
晶胞参数 a
2.9997
Å
晶胞参数 b
5.0783
Å
晶胞参数 c
5.2112
Å
α 角
120.56
°
β 角
89.98
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2FeO3
Mg
2.00 · 33.3%
Fe
1.00 · 16.7%
O
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1380
eV/atom
形成能
-2.4575
eV/atom
校正后总能量
-41.2717
eV
原始总能量
-36.4318
eV

电子结构

间接带隙
1.6705
eV
直接带隙
2.1276
eV
费米能级态密度
0.0000
总磁矩
4.0003
μB

其他信息

原型 ID

AB2C3_1_spg191

分解产物

MgFe2O3 MgO

计算时间

2025-05-16 18:15:40

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: agm102136246).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm102136246
data_agm102136246
_cell_length_a     2.99966
_cell_length_b     5.07831
_cell_length_c     5.21117
_cell_angle_alpha  120.55659
_cell_angle_beta   89.97760
_cell_angle_gamma  90.04904
_cell_volume       68.35870
_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 0.16731 0.29112 0.62887 1.00000
  Mg2 Mg 0.66717 0.62288 0.32975 1.00000
  Fe1 Fe 0.66568 0.99354 0.97224 1.00000
  O1 O 0.16628 0.69952 0.65696 1.00000
  O2 O 0.16653 0.35014 0.03539 1.00000
  O3 O 0.66703 0.04279 0.37677 1.00000
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