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Hf5Ge3N

Alexandria ALEX

Alex-ID: agm047904567 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Hf5Ge3N
Alex-ID
agm047904567
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
304.84
ų
晶胞参数 a
7.9202
Å
晶胞参数 b
7.9202
Å
晶胞参数 c
5.6114
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
Hf5Ge3N
Hf
10.00 · 55.6%
Ge
6.00 · 33.3%
N
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0247
eV/atom
校正后总能量
-161.5886
eV
原始总能量
-161.5885
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
10.0189
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

Hf5Ge3N

计算时间

2024-12-11 04:03:13

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: agm047904567).

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 agm047904567
data_agm047904567
_cell_length_a     7.92019
_cell_length_b     7.92019
_cell_length_c     5.61145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.84319
_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 0.33333 0.66667 0.00000 1.00000
  Hf2 Hf 0.66667 0.33333 0.50000 1.00000
  Hf3 Hf 0.66667 0.33333 0.00000 1.00000
  Hf4 Hf 0.33333 0.66667 0.50000 1.00000
  Hf5 Hf 0.00000 0.76747 0.75000 1.00000
  Hf6 Hf 0.76747 0.00000 0.75000 1.00000
  Hf7 Hf 0.23253 0.23253 0.75000 1.00000
  Hf8 Hf 0.00000 0.23253 0.25000 1.00000
  Hf9 Hf 0.23253 0.00000 0.25000 1.00000
  Hf10 Hf 0.76747 0.76747 0.25000 1.00000
  Ge1 Ge 0.00000 0.40363 0.75000 1.00000
  Ge2 Ge 0.40363 0.00000 0.75000 1.00000
  Ge3 Ge 0.59637 0.59637 0.75000 1.00000
  Ge4 Ge 0.00000 0.59637 0.25000 1.00000
  Ge5 Ge 0.59637 0.00000 0.25000 1.00000
  Ge6 Ge 0.40363 0.40363 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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