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Na2H7Ru

Alexandria ALEX

Alex-ID: agm007299349 · 空间群: P-1 (#2)

基础信息

化学式
Na2H7Ru
Alex-ID
agm007299349
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
194.44
ų
晶胞参数 a
5.1900
Å
晶胞参数 b
5.8808
Å
晶胞参数 c
7.6472
Å
α 角
71.85
°
β 角
88.54
°
γ 角
62.33
°

组成

元素组成(原子分数)
组成信息
化学式
Na2H7Ru
Na
4.00 · 20.0%
H
14.00 · 70.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2808
eV/atom
校正后总能量
-74.7992
eV
原始总能量
-74.7992
eV

电子结构

间接带隙
2.6762
eV
直接带隙
2.6762
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1965_spg2

分解产物

Na3H7Ru Na2H8Ru Ru

计算时间

2025-01-22 15:29:14

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: agm007299349).

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 agm007299349
data_agm007299349
_cell_length_a     5.18999
_cell_length_b     5.88076
_cell_length_c     7.64723
_cell_angle_alpha  71.84583
_cell_angle_beta   88.53954
_cell_angle_gamma  62.33296
_cell_volume       194.44494
_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
  Na1 Na 0.60585 0.81809 0.37434 1.00000
  Na2 Na 0.81686 0.38902 0.87925 1.00000
  Na3 Na 0.18314 0.61098 0.12075 1.00000
  Na4 Na 0.39415 0.18191 0.62566 1.00000
  H1 H 0.69563 0.52537 0.12696 1.00000
  H2 H 0.91163 0.11394 0.56067 1.00000
  H3 H 0.84360 0.82140 0.79736 1.00000
  H4 H 0.55695 0.21947 0.32037 1.00000
  H5 H 0.01103 0.40601 0.37303 1.00000
  H6 H 0.60439 0.44388 0.40396 1.00000
  H7 H 0.85159 0.07030 0.17505 1.00000
  H8 H 0.14841 0.92970 0.82495 1.00000
  H9 H 0.39561 0.55612 0.59604 1.00000
  H10 H 0.98897 0.59399 0.62697 1.00000
  H11 H 0.44305 0.78053 0.67963 1.00000
  H12 H 0.15640 0.17860 0.20264 1.00000
  H13 H 0.08837 0.88606 0.43933 1.00000
  H14 H 0.30437 0.47463 0.87304 1.00000
  Ru1 Ru 0.85750 0.24468 0.30995 1.00000
  Ru2 Ru 0.14250 0.75532 0.69005 1.00000
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