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Hf3Al3Ir

Alexandria ALEX

Alex-ID: agm005986702 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Hf3Al3Ir
Alex-ID
agm005986702
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
255.21
ų
晶胞参数 a
3.3495
Å
晶胞参数 b
5.6157
Å
晶胞参数 c
14.2148
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.35
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Al3Ir
Hf
6.00 · 42.9%
Al
6.00 · 42.9%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-0.5430
eV/atom
校正后总能量
-107.5182
eV
原始总能量
-107.5182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.0673
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_63_spg63

分解产物

Hf6Al7 HfAlIr Hf2Ir

计算时间

2023-08-04 15:28:12.580566

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: agm005986702).

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 agm005986702
data_agm005986702
_cell_length_a     3.34948
_cell_length_b     5.61575
_cell_length_c     14.21478
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  107.35084
_cell_volume       255.21095
_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 0.18471 0.36943 0.90893 1.00000
  Hf2 Hf 0.81529 0.63057 0.09107 1.00000
  Hf3 Hf 0.18471 0.36943 0.59107 1.00000
  Hf4 Hf 0.81529 0.63057 0.40893 1.00000
  Hf5 Hf 0.50496 0.00992 0.75000 1.00000
  Hf6 Hf 0.49504 0.99008 0.25000 1.00000
  Al1 Al 0.90461 0.80922 0.89430 1.00000
  Al2 Al 0.09539 0.19078 0.10570 1.00000
  Al3 Al 0.90461 0.80922 0.60570 1.00000
  Al4 Al 0.09539 0.19078 0.39430 1.00000
  Al5 Al 0.76575 0.53150 0.75000 1.00000
  Al6 Al 0.23425 0.46850 0.25000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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