导航

HEAS Data Platform · 材料科学计算数据库

CuSi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007752804 · 空间群: P-1 (#2)

基础信息

化学式
CuSi(H4Pd)2
Alex-ID
agm007752804
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
119.68
ų
晶胞参数 a
5.6922
Å
晶胞参数 b
4.0464
Å
晶胞参数 c
5.7011
Å
α 角
67.94
°
β 角
83.05
°
γ 角
80.16
°

组成

元素组成(原子分数)
组成信息
化学式
CuSi(H4Pd)2
Cu
1.00 · 8.3%
Si
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
0.3271
eV/atom
形成能
0.1266
eV/atom
校正后总能量
-44.3676
eV
原始总能量
-44.3676
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
1.3614
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_486_spg2

分解产物

SiPd3 H4Pd SiH20 Cu

计算时间

2024-02-09 00:49:41

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: agm007752804).

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 agm007752804
data_agm007752804
_cell_length_a     5.69219
_cell_length_b     4.04638
_cell_length_c     5.70107
_cell_angle_alpha  67.94498
_cell_angle_beta   83.04778
_cell_angle_gamma  80.15565
_cell_volume       119.67792
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.49026 0.22665 0.31516 1.00000
  H2 H 0.08980 0.16124 0.19726 1.00000
  H3 H 0.50974 0.77335 0.68484 1.00000
  H4 H 0.83384 0.38303 0.47427 1.00000
  H5 H 0.16616 0.61697 0.52573 1.00000
  H6 H 0.74385 0.85136 0.07903 1.00000
  H7 H 0.25615 0.14864 0.92097 1.00000
  H8 H 0.91020 0.83876 0.80274 1.00000
  Pd1 Pd 0.65809 0.79821 0.39051 1.00000
  Pd2 Pd 0.34191 0.20179 0.60949 1.00000
获取直接链接