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NaCu2H5Pd

Alexandria ALEX

Alex-ID: agm090747359 · 空间群: P2_1 (#4)

基础信息

化学式
NaCu2H5Pd
Alex-ID
agm090747359
元素数
4
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
170.69
ų
晶胞参数 a
4.8784
Å
晶胞参数 b
4.9975
Å
晶胞参数 c
7.0038
Å
α 角
88.52
°
β 角
89.96
°
γ 角
90.07
°

组成

元素组成(原子分数)
组成信息
化学式
NaCu2H5Pd
Na
2.00 · 11.1%
Cu
4.00 · 22.2%
H
10.00 · 55.6%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
-0.0357
eV/atom
校正后总能量
-62.7037
eV
原始总能量
-62.7037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0439
eV
费米能级态密度
1.5005
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_993_spg4

分解产物

CuH4 NaH3Pd Cu

计算时间

2025-05-27 17:38:06

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: agm090747359).

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 agm090747359
data_agm090747359
_cell_length_a     4.87839
_cell_length_b     4.99754
_cell_length_c     7.00377
_cell_angle_alpha  88.52491
_cell_angle_beta   89.96081
_cell_angle_gamma  90.07416
_cell_volume       170.69457
_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 0.06002 0.50524 0.99758 1.00000
  Na2 Na 0.55684 0.99671 0.50048 1.00000
  Cu1 Cu 0.05795 0.05521 0.77585 1.00000
  Cu2 Cu 0.05907 0.95613 0.22116 1.00000
  Cu3 Cu 0.56491 0.54721 0.27575 1.00000
  Cu4 Cu 0.55543 0.44663 0.72252 1.00000
  H1 H 0.05495 0.78317 0.63771 1.00000
  H2 H 0.04455 0.22592 0.36081 1.00000
  H3 H 0.87526 0.31851 0.68645 1.00000
  H4 H 0.87624 0.69466 0.31677 1.00000
  H5 H 0.54229 0.27218 0.14143 1.00000
  H6 H 0.55342 0.71426 0.86487 1.00000
  H7 H 0.37221 0.80654 0.18606 1.00000
  H8 H 0.37790 0.18136 0.81451 1.00000
  H9 H 0.92118 0.00082 0.99790 1.00000
  H10 H 0.42326 0.49712 0.49827 1.00000
  Pd1 Pd 0.05319 0.50387 0.49953 1.00000
  Pd2 Pd 0.55131 0.99445 0.00236 1.00000
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