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Hf5(NbH)2

Alexandria ALEX

Alex-ID: agm006506284 · 空间群: Cc (#9)

基础信息

化学式
Hf5(NbH)2
Alex-ID
agm006506284
元素数
3
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
309.47
ų
晶胞参数 a
7.9197
Å
晶胞参数 b
7.9197
Å
晶胞参数 c
5.8687
Å
α 角
81.85
°
β 角
81.85
°
γ 角
58.44
°

组成

元素组成(原子分数)
组成信息
化学式
Hf5(NbH)2
Hf
10.00 · 55.6%
Nb
4.00 · 22.2%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1471
eV/atom
形成能
-0.0623
eV/atom
校正后总能量
-153.8937
eV
原始总能量
-153.8937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0416
eV
费米能级态密度
16.0049
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_198_spg46

分解产物

HfNb17 Hf HfH

计算时间

2024-02-27 01:33:33

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: agm006506284).

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 agm006506284
data_agm006506284
_cell_length_a     7.91970
_cell_length_b     7.91970
_cell_length_c     5.86866
_cell_angle_alpha  81.84909
_cell_angle_beta   81.84909
_cell_angle_gamma  58.43659
_cell_volume       309.47079
_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 0.56306 0.79720 0.28386 1.00000
  Hf2 Hf 0.42814 0.23294 0.19160 1.00000
  Hf3 Hf 0.79720 0.56306 0.78386 1.00000
  Hf4 Hf 0.23294 0.42814 0.69160 1.00000
  Hf5 Hf 0.88733 0.89212 0.98458 1.00000
  Hf6 Hf 0.09411 0.13577 0.55637 1.00000
  Hf7 Hf 0.89212 0.88733 0.48458 1.00000
  Hf8 Hf 0.13577 0.09411 0.05637 1.00000
  Hf9 Hf 0.70684 0.36195 0.27544 1.00000
  Hf10 Hf 0.36195 0.70684 0.77544 1.00000
  Nb1 Nb 0.50121 0.99972 0.77019 1.00000
  Nb2 Nb 0.99972 0.50121 0.27019 1.00000
  Nb3 Nb 0.65610 0.28080 0.76903 1.00000
  Nb4 Nb 0.28080 0.65610 0.26903 1.00000
  H1 H 0.68230 0.97216 0.26361 1.00000
  H2 H 0.38684 0.92140 0.56933 1.00000
  H3 H 0.97216 0.68230 0.76361 1.00000
  H4 H 0.92140 0.38684 0.06933 1.00000
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