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Ag4H5Pd3

Alexandria ALEX

Alex-ID: agm005693143 · 空间群: P-1 (#2)

基础信息

化学式
Ag4H5Pd3
Alex-ID
agm005693143
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
131.59
ų
晶胞参数 a
4.3786
Å
晶胞参数 b
7.6371
Å
晶胞参数 c
6.8624
Å
α 角
139.78
°
β 角
92.16
°
γ 角
105.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ag4H5Pd3
Ag
4.00 · 33.3%
H
5.00 · 41.7%
Pd
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0757
eV/atom
形成能
-0.0182
eV/atom
校正后总能量
-43.4007
eV
原始总能量
-43.4007
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
3.3062
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_148_spg2

分解产物

AgHPd H4Pd Ag

计算时间

2023-06-29 12:53:31.882579

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: agm005693143).

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 agm005693143
data_agm005693143
_cell_length_a     4.37859
_cell_length_b     7.63714
_cell_length_c     6.86239
_cell_angle_alpha  139.78296
_cell_angle_beta   92.16442
_cell_angle_gamma  105.48434
_cell_volume       131.58663
_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 0.93574 0.86319 0.06909 1.00000
  Ag2 Ag 0.65146 0.29536 0.36502 1.00000
  Ag3 Ag 0.34854 0.70464 0.63498 1.00000
  Ag4 Ag 0.06426 0.13681 0.93091 1.00000
  H1 H 0.64114 0.40546 0.80505 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  H3 H 0.39814 0.82930 0.09887 1.00000
  H4 H 0.60186 0.17070 0.90113 1.00000
  H5 H 0.35886 0.59454 0.19495 1.00000
  Pd1 Pd 0.77678 0.57303 0.21615 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.22322 0.42697 0.78385 1.00000
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