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Hf3Nb3Ge5

Alexandria ALEX

Alex-ID: agm008296145 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf3Nb3Ge5
Alex-ID
agm008296145
元素数
3
位点数
22
空间群
C2/m (#12)
晶系
monoclinic
体积
390.47
ų
晶胞参数 a
10.0529
Å
晶胞参数 b
10.0529
Å
晶胞参数 c
8.1999
Å
α 角
65.83
°
β 角
65.83
°
γ 角
31.37
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Nb3Ge5
Hf
6.00 · 27.3%
Nb
6.00 · 27.3%
Ge
10.00 · 45.5%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.6138
eV/atom
校正后总能量
-179.8156
eV
原始总能量
-179.8156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0463
eV
费米能级态密度
7.9459
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_120_spg12

分解产物

Hf2Nb3Ge4 Hf4NbGe4 HfGe2

计算时间

2024-11-01 20:01:52.861240

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: agm008296145).

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 agm008296145
data_agm008296145
_cell_length_a     10.05291
_cell_length_b     10.05291
_cell_length_c     8.19987
_cell_angle_alpha  65.82937
_cell_angle_beta   65.82937
_cell_angle_gamma  31.37355
_cell_volume       390.46511
_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 0.35742 0.35742 0.02919 1.00000
  Hf2 Hf 0.64258 0.64258 0.97081 1.00000
  Hf3 Hf 0.14255 0.14255 0.74619 1.00000
  Hf4 Hf 0.85745 0.85745 0.25381 1.00000
  Hf5 Hf 0.06357 0.06357 0.19373 1.00000
  Hf6 Hf 0.93643 0.93643 0.80627 1.00000
  Nb1 Nb 0.44135 0.94216 0.30727 1.00000
  Nb2 Nb 0.05784 0.55865 0.69273 1.00000
  Nb3 Nb 0.55865 0.05784 0.69273 1.00000
  Nb4 Nb 0.94216 0.44135 0.30727 1.00000
  Nb5 Nb 0.43580 0.43580 0.32303 1.00000
  Nb6 Nb 0.56420 0.56420 0.67697 1.00000
  Ge1 Ge 0.43337 0.43337 0.65659 1.00000
  Ge2 Ge 0.56663 0.56663 0.34341 1.00000
  Ge3 Ge 0.06871 0.06871 0.52632 1.00000
  Ge4 Ge 0.93129 0.93129 0.47368 1.00000
  Ge5 Ge 0.74415 0.25585 0.00000 1.00000
  Ge6 Ge 0.25585 0.74415 0.00000 1.00000
  Ge7 Ge 0.21356 0.21356 0.98931 1.00000
  Ge8 Ge 0.78644 0.78644 0.01069 1.00000
  Ge9 Ge 0.28745 0.28745 0.41538 1.00000
  Ge10 Ge 0.71255 0.71255 0.58462 1.00000
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