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CuSn2H6Pd

Alexandria ALEX

Alex-ID: agm007404825 · 空间群: C2/m (#12)

基础信息

化学式
CuSn2H6Pd
Alex-ID
agm007404825
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
107.68
ų
晶胞参数 a
4.6197
Å
晶胞参数 b
4.6197
Å
晶胞参数 c
5.8433
Å
α 角
71.99
°
β 角
71.99
°
γ 角
100.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuSn2H6Pd
Cu
1.00 · 10.0%
Sn
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
0.2780
eV/atom
形成能
0.1488
eV/atom
校正后总能量
-35.3093
eV
原始总能量
-35.3093
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
1.3132
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_227_spg1

分解产物

CuH4 SnH2 SnPd

计算时间

2024-10-21 23:59:47.063373

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: agm007404825).

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 agm007404825
data_agm007404825
_cell_length_a     4.61970
_cell_length_b     4.61970
_cell_length_c     5.84328
_cell_angle_alpha  71.99479
_cell_angle_beta   71.99479
_cell_angle_gamma  100.00170
_cell_volume       107.67738
_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 0.44937 0.44937 0.99972 1.00000
  Sn1 Sn 0.44942 0.94957 0.50010 1.00000
  Sn2 Sn 0.94957 0.44942 0.50010 1.00000
  H1 H 0.10950 0.10950 0.19340 1.00000
  H2 H 0.61406 0.61406 0.20366 1.00000
  H3 H 0.78916 0.78916 0.80711 1.00000
  H4 H 0.69939 0.19936 0.00040 1.00000
  H5 H 0.28493 0.28493 0.79681 1.00000
  H6 H 0.19936 0.69939 0.00040 1.00000
  Pd1 Pd 0.94936 0.94936 0.00032 1.00000
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