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MgMn6O5F7

Alexandria ALEX

Alex-ID: agm005226507 · 空间群: C2 (#5)

基础信息

化学式
MgMn6O5F7
Alex-ID
agm005226507
元素数
4
位点数
19
空间群
C2 (#5)
晶系
monoclinic
体积
226.49
ų
晶胞参数 a
6.2718
Å
晶胞参数 b
6.2718
Å
晶胞参数 c
6.6116
Å
α 角
79.84
°
β 角
79.84
°
γ 角
62.89
°

组成

元素组成(原子分数)
组成信息
化学式
MgMn6O5F7
Mg
1.00 · 5.3%
Mn
6.00 · 31.6%
O
5.00 · 26.3%
F
7.00 · 36.8%

能量与稳定性

凸包上方能量
0.1231
eV/atom
形成能
-2.5672
eV/atom
校正后总能量
-140.1240
eV
原始总能量
-126.5275
eV

电子结构

间接带隙
0.2281
eV
直接带隙
0.3437
eV
费米能级态密度
1.3383
总磁矩
27.0000
μB

其他信息

原型 ID

AB5C6D7_11_spg5

分解产物

Mn2O3 MgF2 Mn3O4 MnF2

计算时间

2023-05-07 23:41:19.489622

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: agm005226507).

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 agm005226507
data_agm005226507
_cell_length_a     6.27184
_cell_length_b     6.27184
_cell_length_c     6.61158
_cell_angle_alpha  79.84390
_cell_angle_beta   79.84390
_cell_angle_gamma  62.88610
_cell_volume       226.49331
_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 0.58753 0.41247 0.00000 1.00000
  Mn1 Mn 0.10727 0.89273 0.00000 1.00000
  Mn2 Mn 0.59174 0.89049 0.11333 1.00000
  Mn3 Mn 0.32005 0.67995 0.50000 1.00000
  Mn4 Mn 0.71324 0.98512 0.63883 1.00000
  Mn5 Mn 0.01488 0.28676 0.36117 1.00000
  Mn6 Mn 0.10951 0.40826 0.88667 1.00000
  O1 O 0.37347 0.71510 0.18400 1.00000
  O2 O 0.78795 0.04372 0.89673 1.00000
  O3 O 0.95628 0.21205 0.10327 1.00000
  O4 O 0.28490 0.62653 0.81600 1.00000
  O5 O 0.03072 0.96928 0.50000 1.00000
  F1 F 0.94376 0.62809 0.17864 1.00000
  F2 F 0.62565 0.37435 0.50000 1.00000
  F3 F 0.12318 0.43416 0.55067 1.00000
  F4 F 0.56584 0.87682 0.44933 1.00000
  F5 F 0.37750 0.25980 0.15898 1.00000
  F6 F 0.74020 0.62250 0.84102 1.00000
  F7 F 0.37191 0.05624 0.82136 1.00000
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