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NaV2H6Pd

Alexandria ALEX

Alex-ID: agm007148024 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
NaV2H6Pd
Alex-ID
agm007148024
元素数
4
位点数
10
空间群
P-3m1 (#164)
晶系
trigonal
体积
107.81
ų
晶胞参数 a
4.6274
Å
晶胞参数 b
4.6274
Å
晶胞参数 c
5.8136
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaV2H6Pd
Na
1.00 · 10.0%
V
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3983
eV/atom
形成能
0.0845
eV/atom
校正后总能量
-43.3424
eV
原始总能量
-43.3424
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
4.9423
总磁矩
1.1733
μB

其他信息

原型 ID

ABC2D6_442_spg164

分解产物

Na2H4Pd NaH3Pd VPd2 VH2

计算时间

2024-10-22 08:48:23.522198

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: agm007148024).

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 agm007148024
data_agm007148024
_cell_length_a     4.62741
_cell_length_b     4.62741
_cell_length_c     5.81356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.80757
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.33333 0.66667 0.05017 1.00000
  V2 V 0.66667 0.33333 0.94983 1.00000
  H1 H 0.62027 0.81013 0.81806 1.00000
  H2 H 0.18987 0.37973 0.81806 1.00000
  H3 H 0.18987 0.81013 0.81806 1.00000
  H4 H 0.81013 0.62027 0.18194 1.00000
  H5 H 0.81013 0.18987 0.18194 1.00000
  H6 H 0.37973 0.18987 0.18194 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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