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Hf5MgIn5

Alexandria ALEX

Alex-ID: agm003674087 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Hf5MgIn5
Alex-ID
agm003674087
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
257.26
ų
晶胞参数 a
5.2901
Å
晶胞参数 b
8.9546
Å
晶胞参数 c
6.0792
Å
α 角
109.80
°
β 角
90.00
°
γ 角
107.18
°

组成

元素组成（原子分数）
组成信息
化学式
Hf5MgIn5
Hf
5.00 · 45.5%
Mg
1.00 · 9.1%
In
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4117
eV/atom
形成能
0.2661
eV/atom
校正后总能量
-62.2825
eV
原始总能量
-62.2825
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
8.6371
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Hf2MgIn3 Hf2In5 Hf2In

计算时间

2022-04-09 14:59:14.071065

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: agm003674087).

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 agm003674087
data_agm003674087
_cell_length_a     5.29010
_cell_length_b     8.95456
_cell_length_c     6.07921
_cell_angle_alpha  109.79736
_cell_angle_beta   90.00000
_cell_angle_gamma  107.18068
_cell_volume       257.25609
_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
  Hf1 Hf 0.67568 0.35137 0.17497 1.00000
  Hf2 Hf 0.61845 0.23690 0.61756 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.38155 0.76310 0.38244 1.00000
  Hf5 Hf 0.32432 0.64863 0.82503 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83510 0.67020 0.07922 1.00000
  In2 In 0.83485 0.66971 0.59140 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.16515 0.33029 0.40860 1.00000
  In5 In 0.16490 0.32980 0.92078 1.00000
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