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Nb(H2Ru)4

Alexandria ALEX

Alex-ID: agm007341861 · 空间群: P1 (#1)

基础信息

化学式
Nb(H2Ru)4
Alex-ID
agm007341861
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
112.48
ų
晶胞参数 a
5.0563
Å
晶胞参数 b
5.7378
Å
晶胞参数 c
5.6064
Å
α 角
58.88
°
β 角
53.88
°
γ 角
72.31
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(H2Ru)4
Nb
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1429
eV/atom
形成能
0.0515
eV/atom
校正后总能量
-72.4212
eV
原始总能量
-72.4212
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
2.9874
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_161_spg1

分解产物

H8Ru3 NbH4Ru3 H2

计算时间

2025-04-29 23:31:15

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: agm007341861).

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 agm007341861
data_agm007341861
_cell_length_a     5.05630
_cell_length_b     5.73777
_cell_length_c     5.60642
_cell_angle_alpha  58.88373
_cell_angle_beta   53.87554
_cell_angle_gamma  72.31154
_cell_volume       112.47787
_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 0.47412 0.70468 0.26032 1.00000
  H1 H 0.19942 0.27473 0.28288 1.00000
  H2 H 0.75835 0.59650 0.84477 1.00000
  H3 H 0.22779 0.29596 0.71808 1.00000
  H4 H 0.77846 0.15283 0.29262 1.00000
  H5 H 0.71595 0.74138 0.43510 1.00000
  H6 H 0.73641 0.10404 0.90285 1.00000
  H7 H 0.46006 0.94427 0.85190 1.00000
  H8 H 0.21404 0.81621 0.73289 1.00000
  Ru1 Ru 0.02446 0.97125 0.03106 1.00000
  Ru2 Ru 0.94160 0.97299 0.57010 1.00000
  Ru3 Ru 0.01088 0.46567 0.02744 1.00000
  Ru4 Ru 0.95845 0.45949 0.54999 1.00000
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