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Nb(H2Ru)3

Alexandria ALEX

Alex-ID: agm073033751 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Nb(H2Ru)3
Alex-ID
agm073033751
元素数
3
位点数
20
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
156.07
ų
晶胞参数 a
5.8671
Å
晶胞参数 b
5.8671
Å
晶胞参数 c
5.2355
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(H2Ru)3
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1960
eV/atom
形成能
0.0808
eV/atom
校正后总能量
-113.0561
eV
原始总能量
-113.0561
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
11.1788
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_2752_spg194

分解产物

NbH4Ru3 H2

计算时间

2024-10-28 23:47:52

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: agm073033751).

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 agm073033751
data_agm073033751
_cell_length_a     5.86706
_cell_length_b     5.86706
_cell_length_c     5.23552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.07429
_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 0.33333 0.66667 0.25000 1.00000
  Nb2 Nb 0.66667 0.33333 0.75000 1.00000
  H1 H 0.15227 0.30454 0.09104 1.00000
  H2 H 0.84773 0.69546 0.90896 1.00000
  H3 H 0.84773 0.15227 0.59104 1.00000
  H4 H 0.15227 0.84773 0.40896 1.00000
  H5 H 0.69546 0.84773 0.09104 1.00000
  H6 H 0.30454 0.15227 0.90896 1.00000
  H7 H 0.84773 0.69546 0.59104 1.00000
  H8 H 0.15227 0.30454 0.40896 1.00000
  H9 H 0.15227 0.84773 0.09104 1.00000
  H10 H 0.84773 0.15227 0.90896 1.00000
  H11 H 0.30454 0.15227 0.59104 1.00000
  H12 H 0.69546 0.84773 0.40896 1.00000
  Ru1 Ru 0.17905 0.35809 0.75000 1.00000
  Ru2 Ru 0.82095 0.64191 0.25000 1.00000
  Ru3 Ru 0.82095 0.17905 0.25000 1.00000
  Ru4 Ru 0.17905 0.82095 0.75000 1.00000
  Ru5 Ru 0.64191 0.82095 0.75000 1.00000
  Ru6 Ru 0.35809 0.17905 0.25000 1.00000
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