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NbH8Rh4Au

Alexandria ALEX

Alex-ID: agm006973396 · 空间群: P1 (#1)

基础信息

化学式
NbH8Rh4Au
Alex-ID
agm006973396
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
122.20
ų
晶胞参数 a
5.1676
Å
晶胞参数 b
4.9491
Å
晶胞参数 c
5.0019
Å
α 角
77.43
°
β 角
97.13
°
γ 角
82.40
°

组成

元素组成(原子分数)
组成信息
化学式
NbH8Rh4Au
Nb
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%
Au
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0892
eV/atom
形成能
-0.1041
eV/atom
校正后总能量
-70.1279
eV
原始总能量
-70.1279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0890
eV
费米能级态密度
2.9026
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_453_spg1

分解产物

NbHRh3 H6Au H8Rh3 Au

计算时间

2024-06-24 12:07:16.326299

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: agm006973396).

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 agm006973396
data_agm006973396
_cell_length_a     5.16760
_cell_length_b     4.94906
_cell_length_c     5.00188
_cell_angle_alpha  77.43475
_cell_angle_beta   97.13419
_cell_angle_gamma  82.39811
_cell_volume       122.20376
_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
  Nb1 Nb 0.38323 0.82390 0.90106 1.00000
  H1 H 0.52951 0.18302 0.69346 1.00000
  H2 H 0.73907 0.57931 0.74642 1.00000
  H3 H 0.09576 0.11071 0.62738 1.00000
  H4 H 0.74904 0.28560 0.37217 1.00000
  H5 H 0.52770 0.91416 0.31345 1.00000
  H6 H 0.32294 0.40235 0.10599 1.00000
  H7 H 0.99013 0.16755 0.07107 1.00000
  H8 H 0.19340 0.69617 0.56013 1.00000
  Rh1 Rh 0.63210 0.24928 0.03735 1.00000
  Rh2 Rh 0.09648 0.37855 0.80686 1.00000
  Rh3 Rh 0.80343 0.95237 0.62011 1.00000
  Rh4 Rh 0.48977 0.56556 0.45342 1.00000
  Au1 Au 0.94742 0.69147 0.19115 1.00000
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