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NaNiH4Ru

Alexandria ALEX

Alex-ID: agm007657649 · 空间群: P-1 (#2)

基础信息

化学式
NaNiH4Ru
Alex-ID
agm007657649
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
137.70
ų
晶胞参数 a
4.7197
Å
晶胞参数 b
5.3609
Å
晶胞参数 c
6.1073
Å
α 角
66.67
°
β 角
102.82
°
γ 角
90.08
°

组成

元素组成(原子分数)
组成信息
化学式
NaNiH4Ru
Na
2.00 · 14.3%
Ni
2.00 · 14.3%
H
8.00 · 57.1%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0936
eV/atom
形成能
-0.1301
eV/atom
校正后总能量
-60.4970
eV
原始总能量
-60.4970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
6.3921
总磁矩
-0.0043
μB

其他信息

原型 ID

ABCD4_845_spg12

分解产物

Na2H7Ru Na3H7Ru NiH Ru

计算时间

2024-03-21 05:37:58

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: agm007657649).

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 agm007657649
data_agm007657649
_cell_length_a     4.71972
_cell_length_b     5.36086
_cell_length_c     6.10729
_cell_angle_alpha  66.66524
_cell_angle_beta   102.82158
_cell_angle_gamma  90.08141
_cell_volume       137.70126
_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 0.74459 0.22395 0.00865 1.00000
  Na2 Na 0.25541 0.77605 0.99135 1.00000
  Ni1 Ni 0.75527 0.12034 0.51850 1.00000
  Ni2 Ni 0.24473 0.87966 0.48150 1.00000
  H1 H 0.45632 0.05482 0.66372 1.00000
  H2 H 0.02200 0.71426 0.31578 1.00000
  H3 H 0.54368 0.94518 0.33628 1.00000
  H4 H 0.97800 0.28574 0.68422 1.00000
  H5 H 0.52595 0.42655 0.33222 1.00000
  H6 H 0.47405 0.57345 0.66778 1.00000
  H7 H 0.94302 0.80117 0.64867 1.00000
  H8 H 0.05698 0.19883 0.35133 1.00000
  Ru1 Ru 0.74608 0.62509 0.48948 1.00000
  Ru2 Ru 0.25392 0.37491 0.51052 1.00000
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