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NaNb(H3Pd)2

Alexandria ALEX

Alex-ID: agm007690874 · 空间群: R-3m (#166)

基础信息

化学式
NaNb(H3Pd)2
Alex-ID
agm007690874
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
103.22
ų
晶胞参数 a
6.1982
Å
晶胞参数 b
6.1982
Å
晶胞参数 c
6.1982
Å
α 角
43.71
°
β 角
43.71
°
γ 角
43.71
°

组成

元素组成(原子分数)
组成信息
化学式
NaNb(H3Pd)2
Na
1.00 · 10.0%
Nb
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1716
eV/atom
形成能
-0.1273
eV/atom
校正后总能量
-42.4854
eV
原始总能量
-42.4854
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
4.4497
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

NaH3Pd NbH2 HPd

计算时间

2025-04-28 17:44:47

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: agm007690874).

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 agm007690874
data_agm007690874
_cell_length_a     6.19817
_cell_length_b     6.19817
_cell_length_c     6.19817
_cell_angle_alpha  43.71201
_cell_angle_beta   43.71201
_cell_angle_gamma  43.71201
_cell_volume       103.21549
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38292 0.95172 0.94786 1.00000
  H2 H 0.94786 0.38292 0.95172 1.00000
  H3 H 0.04828 0.05214 0.61708 1.00000
  H4 H 0.61708 0.04828 0.05214 1.00000
  H5 H 0.05214 0.61708 0.04828 1.00000
  H6 H 0.95172 0.94786 0.38292 1.00000
  Pd1 Pd 0.70802 0.70802 0.70802 1.00000
  Pd2 Pd 0.29198 0.29198 0.29198 1.00000
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