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MgIn2F4

Alexandria ALEX

Alex-ID: agm005990767 · 空间群: P-1 (#2)

基础信息

化学式
MgIn2F4
Alex-ID
agm005990767
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
248.08
ų
晶胞参数 a
5.4303
Å
晶胞参数 b
6.6915
Å
晶胞参数 c
6.9739
Å
α 角
101.44
°
β 角
92.15
°
γ 角
87.80
°

组成

元素组成(原子分数)
组成信息
化学式
MgIn2F4
Mg
2.00 · 14.3%
F
8.00 · 57.1%
In
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
-2.7070
eV/atom
校正后总能量
-63.5299
eV
原始总能量
-63.5299
eV

电子结构

间接带隙
1.7044
eV
直接带隙
1.8223
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3319_spg2

分解产物

InF2 In MgF2

计算时间

2023-09-19 18:56:03

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: agm005990767).

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 agm005990767
data_agm005990767
_cell_length_a     5.43033
_cell_length_b     6.69154
_cell_length_c     6.97393
_cell_angle_alpha  101.44176
_cell_angle_beta   92.14561
_cell_angle_gamma  87.80124
_cell_volume       248.07909
_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 0.24989 0.58521 0.58871 1.00000
  Mg2 Mg 0.75011 0.41479 0.41129 1.00000
  F1 F 0.58248 0.48243 0.67668 1.00000
  F2 F 0.13199 0.60324 0.86321 1.00000
  F3 F 0.86801 0.39676 0.13679 1.00000
  F4 F 0.08038 0.31375 0.50916 1.00000
  F5 F 0.63565 0.12694 0.39021 1.00000
  F6 F 0.91962 0.68625 0.49084 1.00000
  F7 F 0.41752 0.51757 0.32332 1.00000
  F8 F 0.36435 0.87306 0.60979 1.00000
  In1 In 0.26297 0.30647 0.99772 1.00000
  In2 In 0.73703 0.69353 0.00228 1.00000
  In3 In 0.76098 0.02155 0.69099 1.00000
  In4 In 0.23902 0.97845 0.30901 1.00000
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