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HfScIn

Alexandria ALEX

Alex-ID: agm005649172 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
HfScIn
Alex-ID
agm005649172
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
295.69
ų
晶胞参数 a
5.0070
Å
晶胞参数 b
8.0822
Å
晶胞参数 c
8.0822
Å
α 角
84.49
°
β 角
71.96
°
γ 角
71.96
°

组成

元素组成（原子分数）
组成信息
化学式
HfScIn
Hf
4.00 · 33.3%
Sc
4.00 · 33.3%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2996
eV/atom
形成能
0.0203
eV/atom
校正后总能量
-75.9753
eV
原始总能量
-75.9753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
11.6475
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2302_spg139

分解产物

ScIn Hf

计算时间

2023-06-18 09:40:43.725946

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: agm005649172).

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 agm005649172
data_agm005649172
_cell_length_a     5.00696
_cell_length_b     8.08225
_cell_length_c     8.08225
_cell_angle_alpha  84.49427
_cell_angle_beta   71.95581
_cell_angle_gamma  71.95581
_cell_volume       295.68753
_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 0.62169 0.37831 0.37831 1.00000
  Hf2 Hf 0.37831 0.62169 0.62169 1.00000
  Hf3 Hf 1.00000 0.37831 0.62169 1.00000
  Hf4 Hf 0.00000 0.62169 0.37831 1.00000
  Sc1 Sc 0.16810 0.66379 0.00000 1.00000
  Sc2 Sc 0.83190 0.33621 0.00000 1.00000
  Sc3 Sc 0.83190 0.00000 0.33621 1.00000
  Sc4 Sc 0.16810 0.00000 0.66379 1.00000
  In1 In 0.27692 0.22308 0.22308 1.00000
  In2 In 0.72308 0.77692 0.77692 1.00000
  In3 In 0.50000 0.22308 0.77692 1.00000
  In4 In 0.50000 0.77692 0.22308 1.00000
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