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VCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007619947 · 空间群: P1 (#1)

基础信息

化学式
VCd(H4Pd)2
Alex-ID
agm007619947
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
107.89
ų
晶胞参数 a
4.4393
Å
晶胞参数 b
4.9257
Å
晶胞参数 c
6.0812
Å
α 角
82.43
°
β 角
60.44
°
γ 角
69.09
°

组成

元素组成(原子分数)
组成信息
化学式
VCd(H4Pd)2
V
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1894
eV/atom
形成能
0.0058
eV/atom
校正后总能量
-46.2759
eV
原始总能量
-46.2759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
4.5664
总磁矩
1.4629
μB

其他信息

原型 ID

ABC2D8_22_spg2

分解产物

H4Pd CdPd VH2 H2

计算时间

2025-05-27 09:01:21

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: agm007619947).

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 agm007619947
data_agm007619947
_cell_length_a     4.43931
_cell_length_b     4.92573
_cell_length_c     6.08118
_cell_angle_alpha  82.43181
_cell_angle_beta   60.44144
_cell_angle_gamma  69.09440
_cell_volume       107.89422
_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
  V1 V 0.39831 0.05406 0.54192 1.00000
  Cd1 Cd 0.02346 0.98876 0.06446 1.00000
  H1 H 0.91773 0.17614 0.76742 1.00000
  H2 H 0.38735 0.18699 0.81581 1.00000
  H3 H 0.45740 0.54875 0.02389 1.00000
  H4 H 0.18432 0.30661 0.37112 1.00000
  H5 H 0.79157 0.75398 0.57800 1.00000
  H6 H 0.67586 0.29891 0.37774 1.00000
  H7 H 0.22938 0.73128 0.67224 1.00000
  H8 H 0.52868 0.87779 0.24029 1.00000
  Pd1 Pd 0.59751 0.46629 0.70009 1.00000
  Pd2 Pd 0.30841 0.61045 0.34702 1.00000
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