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MgSnF4

Alexandria ALEX

Alex-ID: agm005758583 · 空间群: C2/c (#15)

基础信息

化学式
MgSnF4
Alex-ID
agm005758583
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
173.11
ų
晶胞参数 a
5.5072
Å
晶胞参数 b
5.6843
Å
晶胞参数 c
7.1400
Å
α 角
113.46
°
β 角
119.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgSnF4
Mg
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
0.0880
eV/atom
形成能
-3.1324
eV/atom
校正后总能量
-60.1483
eV
原始总能量
-60.1483
eV

电子结构

间接带隙
3.4431
eV
直接带隙
3.4431
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2159_spg15

分解产物

SnF2 MgF2

计算时间

2023-07-28 07:14:36.488159

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: agm005758583).

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 agm005758583
data_agm005758583
_cell_length_a     5.50722
_cell_length_b     5.68430
_cell_length_c     7.13998
_cell_angle_alpha  113.45637
_cell_angle_beta   119.45016
_cell_angle_gamma  89.99538
_cell_volume       173.11246
_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 0.75001 0.32565 0.00001 1.00000
  Mg2 Mg 0.24999 0.67435 0.99999 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.92201 0.32728 0.79766 1.00000
  F2 F 0.57795 0.52951 0.20232 1.00000
  F3 F 0.07799 0.67272 0.20234 1.00000
  F4 F 0.42205 0.47049 0.79768 1.00000
  F5 F 0.98961 0.77073 0.74522 1.00000
  F6 F 0.51038 0.02544 0.25479 1.00000
  F7 F 0.01039 0.22927 0.25478 1.00000
  F8 F 0.48962 0.97456 0.74521 1.00000
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