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NaZnH4Pd

Alexandria ALEX

Alex-ID: agm007657685 · 空间群: P-1 (#2)

基础信息

化学式
NaZnH4Pd
Alex-ID
agm007657685
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
182.05
ų
晶胞参数 a
4.6730
Å
晶胞参数 b
7.7797
Å
晶胞参数 c
5.9500
Å
α 角
92.23
°
β 角
116.65
°
γ 角
106.33
°

组成

元素组成(原子分数)
组成信息
化学式
NaZnH4Pd
Na
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1250
eV/atom
形成能
-0.1543
eV/atom
校正后总能量
-43.6579
eV
原始总能量
-43.6579
eV

电子结构

间接带隙
0.5957
eV
直接带隙
0.7365
eV
费米能级态密度
-0.0734
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_542_spg12

分解产物

NaH7 Na2H6Pd Na2ZnH4 ZnPd

计算时间

2024-02-09 03:15:53

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: agm007657685).

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 agm007657685
data_agm007657685
_cell_length_a     4.67301
_cell_length_b     7.77970
_cell_length_c     5.94999
_cell_angle_alpha  92.22820
_cell_angle_beta   116.65470
_cell_angle_gamma  106.33366
_cell_volume       182.05163
_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 0.26428 0.14660 0.30380 1.00000
  Na2 Na 0.73572 0.85340 0.69620 1.00000
  Zn1 Zn 0.41062 0.60670 0.09116 1.00000
  Zn2 Zn 0.58938 0.39330 0.90884 1.00000
  H1 H 0.00299 0.27330 0.51792 1.00000
  H2 H 0.17866 0.77710 0.00864 1.00000
  H3 H 0.99701 0.72670 0.48208 1.00000
  H4 H 0.82134 0.22290 0.99136 1.00000
  H5 H 0.81176 0.86162 0.14496 1.00000
  H6 H 0.18824 0.13838 0.85504 1.00000
  H7 H 0.30850 0.61166 0.36738 1.00000
  H8 H 0.69150 0.38834 0.63262 1.00000
  Pd1 Pd 0.04915 0.73045 0.23052 1.00000
  Pd2 Pd 0.95085 0.26955 0.76948 1.00000
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