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Mg5In5Ga2

Alexandria ALEX

Alex-ID: agm005652022 · 空间群: C2/m (#12)

基础信息

化学式
Mg5In5Ga2
Alex-ID
agm005652022
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
273.46
ų
晶胞参数 a
4.4892
Å
晶胞参数 b
9.4297
Å
晶胞参数 c
7.2407
Å
α 角
71.82
°
β 角
71.94
°
γ 角
76.23
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5In5Ga2
Mg
5.00 · 41.7%
In
5.00 · 41.7%
Ga
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.0529
eV/atom
校正后总能量
-28.5148
eV
原始总能量
-28.5148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.3825
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

MgIn6 Mg4In3 MgGa

计算时间

2023-06-19 03:25:56.317071

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: agm005652022).

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 agm005652022
data_agm005652022
_cell_length_a     4.48922
_cell_length_b     9.42974
_cell_length_c     7.24075
_cell_angle_alpha  71.81835
_cell_angle_beta   71.94094
_cell_angle_gamma  76.22940
_cell_volume       273.45808
_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 0.91836 0.74224 0.42104 1.00000
  Mg2 Mg 0.25058 0.73527 0.76358 1.00000
  Mg3 Mg 0.74942 0.26473 0.23642 1.00000
  Mg4 Mg 0.08164 0.25776 0.57896 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.41429 0.25378 0.91763 1.00000
  In3 In 0.33129 0.00214 0.33528 1.00000
  In4 In 0.66871 0.99786 0.66472 1.00000
  In5 In 0.58571 0.74622 0.08237 1.00000
  Ga1 Ga 0.83003 0.50374 0.83620 1.00000
  Ga2 Ga 0.16997 0.49626 0.16380 1.00000
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