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HfNb2H7

Alexandria ALEX

Alex-ID: agm098187909 · 空间群: P1 (#1)

基础信息

化学式
HfNb2H7
Alex-ID
agm098187909
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
90.80
ų
晶胞参数 a
3.0885
Å
晶胞参数 b
5.4284
Å
晶胞参数 c
6.5335
Å
α 角
113.26
°
β 角
115.33
°
γ 角
83.19
°

组成

元素组成(原子分数)
组成信息
化学式
HfNb2H7
Hf
1.00 · 10.0%
Nb
2.00 · 20.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1600
eV/atom
形成能
-0.2312
eV/atom
校正后总能量
-55.0834
eV
原始总能量
-55.0834
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
2.5252
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_867_spg12

分解产物

Hf(NbH3)2 Hf4H15 NbH2

计算时间

2025-04-29 23:23:22

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: agm098187909).

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 agm098187909
data_agm098187909
_cell_length_a     3.08847
_cell_length_b     5.42844
_cell_length_c     6.53349
_cell_angle_alpha  113.25722
_cell_angle_beta   115.32833
_cell_angle_gamma  83.19352
_cell_volume       90.79508
_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 0.85253 0.27583 0.03835 1.00000
  Nb1 Nb 0.20008 0.79770 0.52298 1.00000
  Nb2 Nb 0.73581 0.32402 0.53453 1.00000
  H1 H 0.90410 0.66789 0.17625 1.00000
  H2 H 0.17288 0.43911 0.91368 1.00000
  H3 H 0.50875 0.15547 0.19828 1.00000
  H4 H 0.85426 0.70996 0.69183 1.00000
  H5 H 0.39593 0.20064 0.66533 1.00000
  H6 H 0.56060 0.92148 0.38497 1.00000
  H7 H 0.31505 0.00791 0.87379 1.00000
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