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ZnIn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707607 · 空间群: C2/c (#15)

基础信息

化学式
ZnIn(H3Pd)2
Alex-ID
agm007707607
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
214.60
ų
晶胞参数 a
7.2296
Å
晶胞参数 b
7.2296
Å
晶胞参数 c
4.9154
Å
α 角
77.29
°
β 角
77.29
°
γ 角
114.04
°

组成

元素组成(原子分数)
组成信息
化学式
ZnIn(H3Pd)2
Zn
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1848
eV/atom
形成能
-0.0246
eV/atom
校正后总能量
-68.2369
eV
原始总能量
-68.2369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2162
eV
费米能级态密度
2.5608
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_494_spg15

分解产物

ZnPd InPd H2

计算时间

2024-06-24 12:06:53.453769

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: agm007707607).

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 agm007707607
data_agm007707607
_cell_length_a     7.22957
_cell_length_b     7.22957
_cell_length_c     4.91536
_cell_angle_alpha  77.29010
_cell_angle_beta   77.29010
_cell_angle_gamma  114.04179
_cell_volume       214.60284
_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 0.91555 0.08445 0.25000 1.00000
  Zn2 Zn 0.08445 0.91555 0.75000 1.00000
  In1 In 0.28900 0.71100 0.25000 1.00000
  In2 In 0.71100 0.28900 0.75000 1.00000
  H1 H 0.32775 0.96215 0.49016 1.00000
  H2 H 0.03785 0.67225 0.00984 1.00000
  H3 H 0.67225 0.03785 0.50984 1.00000
  H4 H 0.96215 0.32775 0.99016 1.00000
  H5 H 0.23630 0.29412 0.34791 1.00000
  H6 H 0.70588 0.76370 0.15209 1.00000
  H7 H 0.76370 0.70588 0.65209 1.00000
  H8 H 0.29412 0.23630 0.84791 1.00000
  H9 H 0.55369 0.30463 0.11795 1.00000
  H10 H 0.69537 0.44631 0.38205 1.00000
  H11 H 0.44631 0.69537 0.88205 1.00000
  H12 H 0.30463 0.55369 0.61795 1.00000
  Pd1 Pd 0.11161 0.30003 0.68694 1.00000
  Pd2 Pd 0.69997 0.88839 0.81306 1.00000
  Pd3 Pd 0.88839 0.69997 0.31306 1.00000
  Pd4 Pd 0.30003 0.11161 0.18694 1.00000
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