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Mn3O5F

Alexandria ALEX

Alex-ID: agm005290096 · 空间群: P1 (#1)

基础信息

化学式
Mn3O5F
Alex-ID
agm005290096
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
187.09
ų
晶胞参数 a
4.5271
Å
晶胞参数 b
5.4921
Å
晶胞参数 c
7.5479
Å
α 角
86.15
°
β 角
88.83
°
γ 角
87.90
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3O5F
Mn
6.00 · 33.3%
O
10.00 · 55.6%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
-1.9373
eV/atom
校正后总能量
-142.3126
eV
原始总能量
-125.2046
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0821
eV
费米能级态密度
4.3774
总磁矩
19.9946
μB

其他信息

原型 ID

AB3C5_10_spg1

分解产物

MnO2 MnF2

计算时间

2023-05-07 18:18:37.016806

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: agm005290096).

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 agm005290096
data_agm005290096
_cell_length_a     4.52707
_cell_length_b     5.49210
_cell_length_c     7.54794
_cell_angle_alpha  86.14877
_cell_angle_beta   88.82628
_cell_angle_gamma  87.90037
_cell_volume       187.08540
_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 0.49632 0.49807 0.99850 1.00000
  Mn2 Mn 0.51233 0.84134 0.67050 1.00000
  Mn3 Mn 0.51415 0.17495 0.34053 1.00000
  Mn4 Mn 0.99535 0.32463 0.67287 1.00000
  Mn5 Mn 0.97309 0.65111 0.32175 1.00000
  Mn6 Mn 0.99683 0.00283 0.99457 1.00000
  O1 O 0.79131 0.36577 0.44599 1.00000
  O2 O 0.80282 0.04597 0.77403 1.00000
  O3 O 0.79170 0.71686 0.09750 1.00000
  O4 O 0.71344 0.21760 0.10937 1.00000
  O5 O 0.70269 0.54092 0.77187 1.00000
  O6 O 0.70457 0.87605 0.43656 1.00000
  O7 O 0.29263 0.11975 0.56041 1.00000
  O8 O 0.30390 0.46353 0.23090 1.00000
  O9 O 0.29356 0.78785 0.89309 1.00000
  O10 O 0.20823 0.28552 0.89502 1.00000
  F1 F 0.19460 0.61986 0.55865 1.00000
  F2 F 0.21247 0.96740 0.22789 1.00000
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