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HfNbH6

Alexandria ALEX

Alex-ID: agm007363496 · 空间群: P2/m (#10)

基础信息

化学式
HfNbH6
Alex-ID
agm007363496
元素数
3
位点数
16
空间群
P2/m (#10)
晶系
monoclinic
体积
112.56
ų
晶胞参数 a
6.5860
Å
晶胞参数 b
3.5785
Å
晶胞参数 c
4.8726
Å
α 角
78.57
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfNbH6
Hf
2.00 · 12.5%
Nb
2.00 · 12.5%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1607
eV/atom
形成能
-0.2118
eV/atom
校正后总能量
-82.3122
eV
原始总能量
-82.3122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0457
eV
费米能级态密度
4.3051
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1260_spg10

分解产物

Hf4H15 NbH2 H2

计算时间

2024-02-09 00:48:53

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: agm007363496).

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 agm007363496
data_agm007363496
_cell_length_a     6.58600
_cell_length_b     3.57848
_cell_length_c     4.87259
_cell_angle_alpha  78.56816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.55837
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.24748 0.00000 0.00000 1.00000
  Nb2 Nb 0.75252 0.00000 0.00000 1.00000
  H1 H 0.74241 0.82580 0.39491 1.00000
  H2 H 0.74241 0.17420 0.60509 1.00000
  H3 H 0.23875 0.57035 0.79489 1.00000
  H4 H 0.23875 0.42965 0.20511 1.00000
  H5 H 0.25759 0.17420 0.60509 1.00000
  H6 H 0.25759 0.82580 0.39491 1.00000
  H7 H 0.76125 0.42965 0.20511 1.00000
  H8 H 0.76125 0.57035 0.79489 1.00000
  H9 H 0.50000 0.26297 0.91441 1.00000
  H10 H 0.50000 0.73703 0.08559 1.00000
  H11 H 0.00000 0.02839 0.22726 1.00000
  H12 H 0.00000 0.97161 0.77274 1.00000
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