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MgIn6F8

Alexandria ALEX

Alex-ID: agm072890701 · 空间群: P-1 (#2)

基础信息

化学式
MgIn6F8
Alex-ID
agm072890701
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
309.29
ų
晶胞参数 a
5.5302
Å
晶胞参数 b
7.8923
Å
晶胞参数 c
7.5528
Å
α 角
95.40
°
β 角
108.09
°
γ 角
95.41
°

组成

元素组成(原子分数)
组成信息
化学式
MgIn6F8
Mg
1.00 · 6.7%
In
6.00 · 40.0%
F
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-2.2651
eV/atom
校正后总能量
-63.5534
eV
原始总能量
-63.5534
eV

电子结构

间接带隙
0.9056
eV
直接带隙
1.1419
eV
费米能级态密度
-0.0192
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_1173_spg2

分解产物

InF2 In MgF2

计算时间

2024-10-06 08:19:52.703354

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: agm072890701).

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 agm072890701
data_agm072890701
_cell_length_a     5.53015
_cell_length_b     7.89227
_cell_length_c     7.55281
_cell_angle_alpha  95.40136
_cell_angle_beta   108.09169
_cell_angle_gamma  95.41388
_cell_volume       309.28590
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.69270 0.85546 0.40613 1.00000
  In2 In 0.84677 0.36980 0.80690 1.00000
  In3 In 0.38335 0.67564 0.75335 1.00000
  In4 In 0.30730 0.14454 0.59387 1.00000
  In5 In 0.15323 0.63020 0.19310 1.00000
  In6 In 0.61665 0.32436 0.24665 1.00000
  F1 F 0.70021 0.89142 0.77352 1.00000
  F2 F 0.29979 0.10858 0.22648 1.00000
  F3 F 0.22060 0.81163 0.96941 1.00000
  F4 F 0.86583 0.14286 0.44272 1.00000
  F5 F 0.12559 0.16114 0.84442 1.00000
  F6 F 0.77940 0.18837 0.03059 1.00000
  F7 F 0.13417 0.85714 0.55728 1.00000
  F8 F 0.87441 0.83886 0.15558 1.00000
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