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Hf2In3Ag2

Alexandria ALEX

Alex-ID: agm009359525 · 空间群: C2/m (#12)

基础信息

化学式
Hf2In3Ag2
Alex-ID
agm009359525
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
149.94
ų
晶胞参数 a
6.3114
Å
晶胞参数 b
6.3114
Å
晶胞参数 c
7.6264
Å
α 角
79.06
°
β 角
79.06
°
γ 角
30.22
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2In3Ag2
Hf
2.00 · 28.6%
In
3.00 · 42.9%
Ag
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-0.0096
eV/atom
校正后总能量
-33.9855
eV
原始总能量
-33.9855
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
4.5545
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_525_spg2

分解产物

InAg7 Hf2In5 HfAg

计算时间

2024-03-02 20:22:12.776147

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: agm009359525).

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 agm009359525
data_agm009359525
_cell_length_a     6.31138
_cell_length_b     6.31138
_cell_length_c     7.62635
_cell_angle_alpha  79.06021
_cell_angle_beta   79.06021
_cell_angle_gamma  30.22464
_cell_volume       149.93860
_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 0.71597 0.71597 0.85295 1.00000
  Hf2 Hf 0.28403 0.28403 0.14705 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.87169 0.87169 0.44023 1.00000
  In3 In 0.12831 0.12831 0.55977 1.00000
  Ag1 Ag 0.42199 0.42199 0.73114 1.00000
  Ag2 Ag 0.57801 0.57801 0.26886 1.00000
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