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ZnSn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007604303 · 空间群: P1 (#1)

基础信息

化学式
ZnSn(H4Pd)2
Alex-ID
agm007604303
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
134.91
ų
晶胞参数 a
4.6298
Å
晶胞参数 b
4.7415
Å
晶胞参数 c
7.1836
Å
α 角
66.75
°
β 角
80.76
°
γ 角
68.63
°

组成

元素组成(原子分数)
组成信息
化学式
ZnSn(H4Pd)2
Zn
1.00 · 8.3%
Sn
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
0.1808
eV/atom
形成能
-0.0005
eV/atom
校正后总能量
-41.5907
eV
原始总能量
-41.5907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1449
eV
费米能级态密度
1.4911
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2670_spg1

分解产物

ZnPd SnPd H2

计算时间

2025-05-28 22:59:34

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: agm007604303).

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 agm007604303
data_agm007604303
_cell_length_a     4.62985
_cell_length_b     4.74148
_cell_length_c     7.18357
_cell_angle_alpha  66.74880
_cell_angle_beta   80.75845
_cell_angle_gamma  68.63478
_cell_volume       134.90542
_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
  Zn1 Zn 0.46513 0.82640 0.07340 1.00000
  Sn1 Sn 0.31990 0.49215 0.82616 1.00000
  H1 H 0.15129 0.21953 0.24695 1.00000
  H2 H 0.74246 0.94340 0.32883 1.00000
  H3 H 0.42602 0.58910 0.32325 1.00000
  H4 H 0.02236 0.40487 0.64196 1.00000
  H5 H 0.73159 0.14754 0.64475 1.00000
  H6 H 0.11007 0.27651 0.33731 1.00000
  H7 H 0.85874 0.81210 0.06459 1.00000
  H8 H 0.71777 0.95110 0.43991 1.00000
  Pd1 Pd 0.96301 0.08787 0.85882 1.00000
  Pd2 Pd 0.70243 0.52901 0.48686 1.00000
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