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Mn2GaI6

Alexandria ALEX

Alex-ID: agm003500524 · 空间群: C2/c (#15)

基础信息

化学式
Mn2GaI6
Alex-ID
agm003500524
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
848.26
ų
晶胞参数 a
7.3589
Å
晶胞参数 b
11.2671
Å
晶胞参数 c
11.2671
Å
α 角
89.71
°
β 角
72.72
°
γ 角
72.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2GaI6
Mn
4.00 · 22.2%
Ga
2.00 · 11.1%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.3837
eV/atom
校正后总能量
-68.2457
eV
原始总能量
-68.2457
eV

电子结构

间接带隙
0.2873
eV
直接带隙
0.2876
eV
费米能级态密度
1.6125
总磁矩
17.9457
μB

其他信息

原型 ID

AB2C6_830_spg15

分解产物

GaI2 MnI2

计算时间

2022-02-28 19:00:31.958364

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: agm003500524).

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 agm003500524
data_agm003500524
_cell_length_a     7.35889
_cell_length_b     11.26714
_cell_length_c     11.26714
_cell_angle_alpha  89.71225
_cell_angle_beta   72.72445
_cell_angle_gamma  72.72445
_cell_volume       848.26287
_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 0.13413 0.64800 0.80385 1.00000
  Mn2 Mn 0.36587 0.19615 0.35200 1.00000
  Mn3 Mn 0.86587 0.35200 0.19615 1.00000
  Mn4 Mn 0.63413 0.80385 0.64800 1.00000
  Ga1 Ga 0.25000 0.21888 0.78112 1.00000
  Ga2 Ga 0.75000 0.78112 0.21888 1.00000
  I1 I 0.29819 0.77350 0.61670 1.00000
  I2 I 0.20181 0.38330 0.22650 1.00000
  I3 I 0.70181 0.22650 0.38330 1.00000
  I4 I 0.79819 0.61670 0.77350 1.00000
  I5 I 0.89253 0.79710 0.42084 1.00000
  I6 I 0.60747 0.57916 0.20290 1.00000
  I7 I 0.10747 0.20290 0.57916 1.00000
  I8 I 0.39253 0.42084 0.79710 1.00000
  I9 I 0.08392 0.77897 0.01480 1.00000
  I10 I 0.41608 0.98520 0.22103 1.00000
  I11 I 0.91608 0.22103 0.98520 1.00000
  I12 I 0.58392 0.01480 0.77897 1.00000
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