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Hf3NbGa3

Alexandria ALEX

Alex-ID: agm003545126 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf3NbGa3
Alex-ID
agm003545126
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
270.41
ų
晶胞参数 a
5.6655
Å
晶胞参数 b
5.6655
Å
晶胞参数 c
8.7189
Å
α 角
90.44
°
β 角
90.44
°
γ 角
104.91
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3NbGa3
Hf
6.00 · 42.9%
Nb
2.00 · 14.3%
Ga
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2303
eV/atom
形成能
-0.2581
eV/atom
校正后总能量
-101.6496
eV
原始总能量
-101.6496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
10.7416
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_296_spg12

分解产物

Hf3Nb2Ga3 HfGa

计算时间

2022-03-24 16:27:57.429739

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: agm003545126).

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 agm003545126
data_agm003545126
_cell_length_a     5.66548
_cell_length_b     5.66548
_cell_length_c     8.71893
_cell_angle_alpha  90.43842
_cell_angle_beta   90.43842
_cell_angle_gamma  104.91140
_cell_volume       270.41190
_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 0.55354 0.55354 0.31518 1.00000
  Hf2 Hf 0.18757 0.81243 0.50000 1.00000
  Hf3 Hf 0.81243 0.18757 0.50000 1.00000
  Hf4 Hf 0.25151 0.74849 0.00000 1.00000
  Hf5 Hf 0.74849 0.25151 0.00000 1.00000
  Hf6 Hf 0.44646 0.44646 0.68482 1.00000
  Nb1 Nb 0.73964 0.73964 0.98318 1.00000
  Nb2 Nb 0.26036 0.26036 0.01682 1.00000
  Ga1 Ga 0.97023 0.97023 0.23716 1.00000
  Ga2 Ga 0.96697 0.52001 0.74571 1.00000
  Ga3 Ga 0.52001 0.96697 0.74571 1.00000
  Ga4 Ga 0.03303 0.47999 0.25429 1.00000
  Ga5 Ga 0.47999 0.03303 0.25429 1.00000
  Ga6 Ga 0.02977 0.02977 0.76284 1.00000
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