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MnSnF4

Alexandria ALEX

Alex-ID: agm003753151 · 空间群: I4_1md (#109)

基础信息

化学式
MnSnF4
Alex-ID
agm003753151
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
197.62
ų
晶胞参数 a
6.3562
Å
晶胞参数 b
6.3562
Å
晶胞参数 c
6.3562
Å
α 角
108.87
°
β 角
108.87
°
γ 角
110.68
°

组成

元素组成(原子分数)
组成信息
化学式
MnSnF4
Mn
2.00 · 16.7%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-2.7329
eV/atom
校正后总能量
-70.5039
eV
原始总能量
-67.1422
eV

电子结构

间接带隙
3.4486
eV
直接带隙
3.5897
eV
费米能级态密度
0.0000
总磁矩
9.9907
μB

其他信息

原型 ID

ABC4_22_spg109

分解产物

SnF2 MnF2

计算时间

2022-04-18 11:44:24.090112

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: agm003753151).

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 agm003753151
data_agm003753151
_cell_length_a     6.35621
_cell_length_b     6.35621
_cell_length_c     6.35621
_cell_angle_alpha  108.87058
_cell_angle_beta   108.87058
_cell_angle_gamma  110.67930
_cell_volume       197.61886
_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 0.25606 0.25606 0.00000 1.00000
  Mn2 Mn 0.00606 0.50606 0.50000 1.00000
  Sn1 Sn 0.75486 0.75486 0.00000 1.00000
  Sn2 Sn 0.50486 0.00486 0.50000 1.00000
  F1 F 0.22259 0.92432 0.70173 1.00000
  F2 F 0.77193 0.45447 0.68254 1.00000
  F3 F 0.67432 0.47259 0.20173 1.00000
  F4 F 0.20447 0.02193 0.18254 1.00000
  F5 F 0.27086 0.47259 0.79827 1.00000
  F6 F 0.83939 0.02193 0.81746 1.00000
  F7 F 0.77193 0.08939 0.31746 1.00000
  F8 F 0.22259 0.52086 0.29827 1.00000
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