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Hf2ScAl2

Alexandria ALEX

Alex-ID: agm002954792 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Hf2ScAl2
Alex-ID
agm002954792
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
207.00
ų
晶胞参数 a
8.3146
Å
晶胞参数 b
8.3146
Å
晶胞参数 c
2.9943
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2ScAl2
Sc
2.00 · 20.0%
Hf
4.00 · 40.0%
Al
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2511
eV/atom
形成能
-0.1053
eV/atom
校正后总能量
-68.5116
eV
原始总能量
-68.5116
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
10.0429
总磁矩
1.8167
μB

其他信息

原型 ID

AB2C2_10_spg127

分解产物

Sc2Al Hf3Al HfAl

计算时间

2017-11-06 08:05:35

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: agm002954792).

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 agm002954792
data_agm002954792
_cell_length_a     8.31455
_cell_length_b     8.31455
_cell_length_c     2.99426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.99893
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.37524 0.87524 0.00000 1.00000
  Hf2 Hf 0.87524 0.62476 0.00000 1.00000
  Hf3 Hf 0.62476 0.12476 0.00000 1.00000
  Hf4 Hf 0.12476 0.37524 0.00000 1.00000
  Al1 Al 0.17224 0.67224 0.50000 1.00000
  Al2 Al 0.67224 0.82776 0.50000 1.00000
  Al3 Al 0.82776 0.32776 0.50000 1.00000
  Al4 Al 0.32776 0.17224 0.50000 1.00000
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