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Ag(HPd3)2

Alexandria ALEX

Alex-ID: agm005771127 · 空间群: C2/m (#12)

基础信息

化学式
Ag(HPd3)2
Alex-ID
agm005771127
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
119.62
ų
晶胞参数 a
2.7947
Å
晶胞参数 b
9.3136
Å
晶胞参数 c
4.8987
Å
α 角
95.21
°
β 角
73.43
°
γ 角
81.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ag(HPd3)2
Ag
1.00 · 11.1%
H
2.00 · 22.2%
Pd
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-0.0351
eV/atom
校正后总能量
-40.8038
eV
原始总能量
-40.8038
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
7.8948
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2478_spg12

分解产物

AgHPd3 HPd Pd

计算时间

2023-07-07 07:52:29.025362

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: agm005771127).

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 agm005771127
data_agm005771127
_cell_length_a     2.79470
_cell_length_b     9.31358
_cell_length_c     4.89873
_cell_angle_alpha  95.21353
_cell_angle_beta   73.42577
_cell_angle_gamma  81.37077
_cell_volume       119.61781
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88668 0.74232 0.48428 1.00000
  H2 H 0.11332 0.25768 0.51572 1.00000
  Pd1 Pd 0.35524 0.86511 0.42441 1.00000
  Pd2 Pd 0.64476 0.13489 0.57559 1.00000
  Pd3 Pd 0.70958 0.72304 0.85784 1.00000
  Pd4 Pd 0.91237 0.42679 0.74845 1.00000
  Pd5 Pd 0.29042 0.27696 0.14216 1.00000
  Pd6 Pd 0.08763 0.57321 0.25155 1.00000
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