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NbH3Ru

Alexandria ALEX

Alex-ID: agm078946095 · 空间群: Pnma (#62)

基础信息

化学式
NbH3Ru
Alex-ID
agm078946095
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
159.57
ų
晶胞参数 a
5.2347
Å
晶胞参数 b
5.2011
Å
晶胞参数 c
5.8611
Å
α 角
90.00
°
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
NbH3Ru
Nb
4.00 · 20.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1225
eV/atom
形成能
-0.0872
eV/atom
校正后总能量
-118.0031
eV
原始总能量
-118.0031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
10.5633
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_206_spg19

分解产物

NbH4Ru3 NbH2 H2

计算时间

2025-05-26 21:35:09

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: agm078946095).

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 agm078946095
data_agm078946095
_cell_length_a     5.23469
_cell_length_b     5.20105
_cell_length_c     5.86108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.57303
_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 0.48539 0.50878 0.25000 1.00000
  Nb2 Nb 0.51461 0.49122 0.75000 1.00000
  Nb3 Nb 0.98539 0.99122 0.75000 1.00000
  Nb4 Nb 0.01461 0.00878 0.25000 1.00000
  H1 H 0.23550 0.77179 0.03935 1.00000
  H2 H 0.76450 0.22821 0.96065 1.00000
  H3 H 0.73550 0.72821 0.96065 1.00000
  H4 H 0.26450 0.27179 0.03935 1.00000
  H5 H 0.26450 0.27179 0.46065 1.00000
  H6 H 0.73550 0.72821 0.53935 1.00000
  H7 H 0.76450 0.22821 0.53935 1.00000
  H8 H 0.23550 0.77179 0.46065 1.00000
  H9 H 0.85229 0.38427 0.25000 1.00000
  H10 H 0.14771 0.61573 0.75000 1.00000
  H11 H 0.35229 0.11573 0.75000 1.00000
  H12 H 0.64771 0.88427 0.25000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.00000 0.50000 0.50000 1.00000
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