导航

HEAS Data Platform · 材料科学计算数据库

Hf10Al3Si3H

Alexandria ALEX

Alex-ID: agm073032064 · 空间群: P31m (#157)

Alexandria Database API

基础信息

化学式
Hf10Al3Si3H
Alex-ID
agm073032064
元素数
4
位点数
17
空间群
P31m (#157)
晶系
trigonal
体积
309.32
ų
晶胞参数 a
7.9984
Å
晶胞参数 b
7.9984
Å
晶胞参数 c
5.5831
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf10Al3Si3H
Hf
10.00 · 58.8%
Al
3.00 · 17.6%
Si
3.00 · 17.6%
H
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.0857
eV/atom
形成能
-0.5202
eV/atom
校正后总能量
-139.1231
eV
原始总能量
-139.1231
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0199
eV
费米能级态密度
10.0445
总磁矩
0.0013
μB

其他信息

原型 ID

AB3C3D10_16_spg157

分解产物

HfAl Hf2AlH Hf2Si

计算时间

2024-10-29 00:12:27

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: agm073032064).

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 agm073032064
data_agm073032064
_cell_length_a     7.99838
_cell_length_b     7.99838
_cell_length_c     5.58310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.32144
_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 0.24924 0.49900 1.00000
  Hf2 Hf 0.75076 0.75076 0.49900 1.00000
  Hf3 Hf 0.24924 0.00000 0.49900 1.00000
  Hf4 Hf 0.00000 0.75064 0.00090 1.00000
  Hf5 Hf 0.24936 0.24936 0.00090 1.00000
  Hf6 Hf 0.75064 0.00000 0.00090 1.00000
  Hf7 Hf 0.33333 0.66667 0.24745 1.00000
  Hf8 Hf 0.66667 0.33333 0.24745 1.00000
  Hf9 Hf 0.33333 0.66667 0.75304 1.00000
  Hf10 Hf 0.66667 0.33333 0.75304 1.00000
  Al1 Al 0.00000 0.60744 0.50050 1.00000
  Al2 Al 0.39256 0.39256 0.50050 1.00000
  Al3 Al 0.60744 0.00000 0.50050 1.00000
  Si1 Si 0.00000 0.39023 0.99969 1.00000
  Si2 Si 0.60977 0.60977 0.99969 1.00000
  Si3 Si 0.39023 0.00000 0.99969 1.00000
  H1 H 0.00000 0.00000 0.76066 1.00000
获取直接链接