MnB2F8

Alexandria ALEX

Alex-ID: agm014265063 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MnB2F8

Alex-ID

agm014265063

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

341.44

Å³

晶胞参数 a

6.5067

晶胞参数 b

6.5096

晶胞参数 c

9.1640

α 角

104.79

β 角

107.62

γ 角

101.38

组成

元素组成（原子分数）

组成信息

化学式

MnB2F8

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1439

eV/atom

校正后总能量

-136.9433

原始总能量

-133.5816

电子结构

间接带隙

5.8858

直接带隙

6.2143

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C8_970_spg70

分解产物

MnB2F8

计算时间

2024-12-08 04:29:42

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: agm014265063).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm014265063
data_agm014265063
_cell_length_a     6.50673
_cell_length_b     6.50956
_cell_length_c     9.16397
_cell_angle_alpha  104.78919
_cell_angle_beta   107.61850
_cell_angle_gamma  101.38183
_cell_volume       341.43585
_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 0.09935 0.84519 0.75078 1.00000
  Mn2 Mn 0.90065 0.15481 0.24922 1.00000
  B1 B 0.36294 0.16193 0.14991 1.00000
  B2 B 0.98834 0.28593 0.65204 1.00000
  B3 B 0.01166 0.71407 0.34796 1.00000
  B4 B 0.63706 0.83807 0.85009 1.00000
  F1 F 0.87711 0.82836 0.26305 1.00000
  F2 F 0.76132 0.80170 0.74572 1.00000
  F3 F 0.41471 0.33767 0.09946 1.00000
  F4 F 0.04727 0.28572 0.51173 1.00000
  F5 F 0.58529 0.66233 0.90054 1.00000
  F6 F 0.77338 0.03933 0.98650 1.00000
  F7 F 0.95273 0.71428 0.48827 1.00000
  F8 F 0.76348 0.18934 0.60775 1.00000
  F9 F 0.22662 0.96067 0.01350 1.00000
  F10 F 0.56169 0.11538 0.23845 1.00000
  F11 F 0.93841 0.48697 0.24314 1.00000
  F12 F 0.06159 0.51303 0.75686 1.00000
  F13 F 0.43831 0.88462 0.76155 1.00000
  F14 F 0.23652 0.81066 0.39225 1.00000
  F15 F 0.12289 0.17164 0.73695 1.00000
  F16 F 0.23868 0.19830 0.25428 1.00000

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