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MnOF

Alexandria ALEX

Alex-ID: agm002176451 · 空间群: P4/mmm (#123)

基础信息

化学式
MnOF
Alex-ID
agm002176451
元素数
3
位点数
3
空间群
P4/mmm (#123)
晶系
tetragonal
体积
33.23
ų
晶胞参数 a
2.9028
Å
晶胞参数 b
2.9028
Å
晶胞参数 c
3.9435
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
MnOF
Mn
1.00 · 33.3%
O
1.00 · 33.3%
F
1.00 · 33.3%

能量与稳定性

凸包上方能量
0.1794
eV/atom
形成能
-2.2080
eV/atom
校正后总能量
-22.1723
eV
原始总能量
-19.7892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
0.5675
总磁矩
4.0000
μB

其他信息

原型 ID

ABC_195_spg123

分解产物

MnO2 MnF2

计算时间

2018-05-21 01:38:55

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: agm002176451).

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 agm002176451
data_agm002176451
_cell_length_a     2.90276
_cell_length_b     2.90276
_cell_length_c     3.94348
_cell_angle_alpha  89.99942
_cell_angle_beta   89.99957
_cell_angle_gamma  89.98065
_cell_volume       33.22789
_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 0.50000 0.50000 0.99992 1.00000
  O1 O 0.00000 1.00000 0.99992 1.00000
  F1 F 0.50000 0.50000 0.49992 1.00000
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