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Na2H4Pd

Alexandria ALEX

Alex-ID: agm007286193 · 空间群: Cmcm (#63)

基础信息

化学式
Na2H4Pd
Alex-ID
agm007286193
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
172.27
ų
晶胞参数 a
6.0403
Å
晶胞参数 b
6.0403
Å
晶胞参数 c
4.8661
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.99
°

组成

元素组成(原子分数)
组成信息
化学式
Na2H4Pd
Na
4.00 · 28.6%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1076
eV/atom
形成能
-0.2237
eV/atom
校正后总能量
-44.7119
eV
原始总能量
-44.7118
eV

电子结构

间接带隙
0.0542
eV
直接带隙
1.0397
eV
费米能级态密度
0.9167
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2618_spg63

分解产物

Na2H4Pd

计算时间

2024-02-08 06:22:21

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: agm007286193).

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 agm007286193
data_agm007286193
_cell_length_a     6.04030
_cell_length_b     6.04030
_cell_length_c     4.86606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.99351
_cell_volume       172.27067
_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 0.60639 0.89463 0.25000 1.00000
  Na2 Na 0.39361 0.10537 0.75000 1.00000
  Na3 Na 0.89463 0.60639 0.75000 1.00000
  Na4 Na 0.10537 0.39361 0.25000 1.00000
  H1 H 0.72528 0.27472 0.49045 1.00000
  H2 H 0.37176 0.17977 0.25000 1.00000
  H3 H 0.62824 0.82023 0.75000 1.00000
  H4 H 0.72528 0.27472 0.00955 1.00000
  H5 H 0.17977 0.37176 0.75000 1.00000
  H6 H 0.27472 0.72528 0.99045 1.00000
  H7 H 0.27472 0.72528 0.50955 1.00000
  H8 H 0.82023 0.62824 0.25000 1.00000
  Pd1 Pd 0.60112 0.39888 0.25000 1.00000
  Pd2 Pd 0.39888 0.60112 0.75000 1.00000
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