导航

HEAS Data Platform · 材料科学计算数据库

HfAl3(GaRu2)4

Alexandria ALEX

Alex-ID: agm049828792 · 空间群: R-3m (#166)

基础信息

化学式
HfAl3(GaRu2)4
Alex-ID
agm049828792
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
226.97
ų
晶胞参数 a
14.3019
Å
晶胞参数 b
14.3019
Å
晶胞参数 c
14.3019
Å
α 角
17.35
°
β 角
17.35
°
γ 角
17.35
°

组成

元素组成(原子分数)
组成信息
化学式
HfAl3(GaRu2)4
Hf
1.00 · 6.3%
Al
3.00 · 18.8%
Ga
4.00 · 25.0%
Ru
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0146
eV/atom
形成能
-0.5226
eV/atom
校正后总能量
-115.8751
eV
原始总能量
-115.8751
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
12.3239
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4D8_104_spg166

分解产物

Al5GaRu6 HfGa5Ru6 HfGa2Ru3

计算时间

2024-10-03 23:36:27.813960

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: agm049828792).

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 agm049828792
data_agm049828792
_cell_length_a     14.30193
_cell_length_b     14.30193
_cell_length_c     14.30193
_cell_angle_alpha  17.34819
_cell_angle_beta   17.34819
_cell_angle_gamma  17.34819
_cell_volume       226.97103
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75155 0.75155 0.75155 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.24845 0.24845 0.24845 1.00000
  Ga1 Ga 0.87395 0.87395 0.87395 1.00000
  Ga2 Ga 0.62440 0.62440 0.62440 1.00000
  Ga3 Ga 0.37560 0.37560 0.37560 1.00000
  Ga4 Ga 0.12605 0.12605 0.12605 1.00000
  Ru1 Ru 0.18718 0.18718 0.18718 1.00000
  Ru2 Ru 0.93506 0.93506 0.93506 1.00000
  Ru3 Ru 0.68999 0.68999 0.68999 1.00000
  Ru4 Ru 0.43832 0.43832 0.43832 1.00000
  Ru5 Ru 0.56168 0.56168 0.56168 1.00000
  Ru6 Ru 0.31001 0.31001 0.31001 1.00000
  Ru7 Ru 0.06494 0.06494 0.06494 1.00000
  Ru8 Ru 0.81282 0.81282 0.81282 1.00000
获取直接链接