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HfNb2Ga3

Alexandria ALEX

Alex-ID: agm003435331 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
HfNb2Ga3
Alex-ID
agm003435331
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
225.54
ų
晶胞参数 a
6.3389
Å
晶胞参数 b
6.6794
Å
晶胞参数 c
6.6794
Å
α 角
121.24
°
β 角
100.18
°
γ 角
100.18
°

组成

元素组成（原子分数）
组成信息
化学式
HfNb2Ga3
Hf
2.00 · 16.7%
Nb
4.00 · 33.3%
Ga
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3693
eV/atom
形成能
-0.0571
eV/atom
校正后总能量
-79.0475
eV
原始总能量
-79.0475
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
5.1659
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Hf2Ga3 Nb5Ga13 Nb3Ga2

计算时间

2022-02-13 04:27:04.793592

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: agm003435331).

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 agm003435331
data_agm003435331
_cell_length_a     6.33890
_cell_length_b     6.67941
_cell_length_c     6.67941
_cell_angle_alpha  121.24425
_cell_angle_beta   100.18348
_cell_angle_gamma  100.18348
_cell_volume       225.54091
_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 0.25000 0.57878 0.42122 1.00000
  Hf2 Hf 0.75000 0.42122 0.57878 1.00000
  Nb1 Nb 0.25000 0.91317 0.08683 1.00000
  Nb2 Nb 0.25000 0.25755 0.74245 1.00000
  Nb3 Nb 0.75000 0.08683 0.91317 1.00000
  Nb4 Nb 0.75000 0.74245 0.25755 1.00000
  Ga1 Ga 0.99210 0.14833 0.32050 1.00000
  Ga2 Ga 0.49210 0.32050 0.14833 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00790 0.85167 0.67950 1.00000
  Ga5 Ga 0.50000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50790 0.67950 0.85167 1.00000
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