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Mn3O2F

Alexandria ALEX

Alex-ID: agm005862011 · 空间群: Immm (#71)

基础信息

化学式
Mn3O2F
Alex-ID
agm005862011
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
182.15
ų
晶胞参数 a
4.5649
Å
晶胞参数 b
4.0748
Å
晶胞参数 c
9.7923
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3O2F
Mn
6.00 · 50.0%
O
4.00 · 33.3%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2205
eV/atom
形成能
-1.8258
eV/atom
校正后总能量
-99.6004
eV
原始总能量
-86.7061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0659
eV
费米能级态密度
1.5960
总磁矩
28.6346
μB

其他信息

原型 ID

AB2C3_2864_spg71

分解产物

MnO Mn MnF2

计算时间

2023-08-29 18:24:28.881744

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: agm005862011).

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 agm005862011
data_agm005862011
_cell_length_a     4.56495
_cell_length_b     4.07480
_cell_length_c     9.79231
_cell_angle_alpha  90.00016
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.14894
_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 0.75000 0.24999 0.25000 1.00000
  Mn2 Mn 0.25000 0.75001 0.75000 1.00000
  Mn3 Mn 0.75000 0.75000 0.98209 1.00000
  Mn4 Mn 0.25000 0.25000 0.01791 1.00000
  Mn5 Mn 0.25000 0.25000 0.48209 1.00000
  Mn6 Mn 0.75000 0.75000 0.51791 1.00000
  O1 O 0.25000 0.75000 0.95904 1.00000
  O2 O 0.75000 0.25000 0.04096 1.00000
  O3 O 0.75000 0.25000 0.45904 1.00000
  O4 O 0.25000 0.75000 0.54096 1.00000
  F1 F 0.25000 0.25003 0.25000 1.00000
  F2 F 0.75000 0.74997 0.75000 1.00000
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