Sn3H12Pd5

Alexandria ALEX

Alex-ID: agm007142124 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Sn3H12Pd5

Alex-ID

agm007142124

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

862.83

Å³

晶胞参数 a

10.3876

晶胞参数 b

10.3876

晶胞参数 c

10.3876

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sn3H12Pd5

12.00 · 15.0%

48.00 · 60.0%

20.00 · 25.0%

能量与稳定性

凸包上方能量

0.3062

eV/atom

形成能

0.0929

eV/atom

校正后总能量

-299.9663

原始总能量

-299.9662

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.7522

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

SnPd2 H2 SnPd

计算时间

2024-01-27 10:16:39.379071

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: agm007142124).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007142124
data_agm007142124
_cell_length_a     10.38762
_cell_length_b     10.38762
_cell_length_c     10.38762
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       862.83128
_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
  Sn1 Sn 0.37500 0.12500 0.25000 1.00000
  Sn2 Sn 0.75000 0.12500 0.37500 1.00000
  Sn3 Sn 0.75000 0.62500 0.87500 1.00000
  Sn4 Sn 0.12500 0.37500 0.75000 1.00000
  Sn5 Sn 0.12500 0.25000 0.37500 1.00000
  Sn6 Sn 0.62500 0.25000 0.87500 1.00000
  Sn7 Sn 0.37500 0.75000 0.12500 1.00000
  Sn8 Sn 0.87500 0.75000 0.62500 1.00000
  Sn9 Sn 0.87500 0.62500 0.25000 1.00000
  Sn10 Sn 0.25000 0.37500 0.12500 1.00000
  Sn11 Sn 0.25000 0.87500 0.62500 1.00000
  Sn12 Sn 0.62500 0.87500 0.75000 1.00000
  H1 H 0.08941 0.99983 0.18118 1.00000
  H2 H 0.49983 0.41042 0.81865 1.00000
  H3 H 0.41059 0.31882 0.50017 1.00000
  H4 H 0.18118 0.08941 0.99983 1.00000
  H5 H 0.68118 0.68135 0.09177 1.00000
  H6 H 0.58958 0.18135 0.50017 1.00000
  H7 H 0.81882 0.40823 0.81865 1.00000
  H8 H 0.90823 0.08941 0.58958 1.00000
  H9 H 0.00017 0.68135 0.08958 1.00000
  H10 H 0.59177 0.18135 0.18118 1.00000
  H11 H 0.50017 0.41059 0.31882 1.00000
  H12 H 0.91042 0.99983 0.31865 1.00000
  H13 H 0.68118 0.49983 0.58941 1.00000
  H14 H 0.41042 0.09177 0.91059 1.00000
  H15 H 0.91042 0.41059 0.59177 1.00000
  H16 H 0.08941 0.58958 0.90823 1.00000
  H17 H 0.18135 0.18118 0.59177 1.00000
  H18 H 0.68135 0.08958 0.00017 1.00000
  H19 H 0.90823 0.31882 0.31865 1.00000
  H20 H 0.40823 0.08958 0.58941 1.00000
  H21 H 0.00017 0.81882 0.91059 1.00000
  H22 H 0.58941 0.40823 0.08958 1.00000
  H23 H 0.81865 0.49983 0.41042 1.00000
  H24 H 0.31865 0.90823 0.31882 1.00000
  H25 H 0.41059 0.59177 0.91042 1.00000
  H26 H 0.18135 0.50017 0.58958 1.00000
  H27 H 0.68135 0.09177 0.68118 1.00000
  H28 H 0.09177 0.68118 0.68135 1.00000
  H29 H 0.99983 0.18118 0.08941 1.00000
  H30 H 0.59177 0.91042 0.41059 1.00000
  H31 H 0.31865 0.91042 0.99983 1.00000
  H32 H 0.91059 0.41042 0.09177 1.00000
  H33 H 0.81865 0.81882 0.40823 1.00000
  H34 H 0.08958 0.58941 0.40823 1.00000
  H35 H 0.31882 0.50017 0.41059 1.00000
  H36 H 0.08958 0.00017 0.68135 1.00000
  H37 H 0.58958 0.90823 0.08941 1.00000
  H38 H 0.99983 0.31865 0.91042 1.00000
  H39 H 0.40823 0.81865 0.81882 1.00000
  H40 H 0.49983 0.58941 0.68118 1.00000
  H41 H 0.09177 0.91059 0.41042 1.00000
  H42 H 0.18118 0.59177 0.18135 1.00000
  H43 H 0.81882 0.91059 0.00017 1.00000
  H44 H 0.41042 0.81865 0.49983 1.00000
  H45 H 0.31882 0.31865 0.90823 1.00000
  H46 H 0.58941 0.68118 0.49983 1.00000
  H47 H 0.50017 0.58958 0.18135 1.00000
  H48 H 0.91059 0.00017 0.81882 1.00000
  Pd1 Pd 0.37500 0.25000 0.62500 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.25000 0.12500 0.87500 1.00000
  Pd5 Pd 0.00000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.75000 0.37500 0.62500 1.00000
  Pd8 Pd 0.12500 0.87500 0.25000 1.00000
  Pd9 Pd 0.62500 0.37500 0.25000 1.00000
  Pd10 Pd 0.12500 0.75000 0.87500 1.00000
  Pd11 Pd 0.87500 0.25000 0.12500 1.00000
  Pd12 Pd 0.50000 0.50000 0.00000 1.00000
  Pd13 Pd 0.00000 0.00000 0.00000 1.00000
  Pd14 Pd 0.00000 0.50000 0.50000 1.00000
  Pd15 Pd 0.37500 0.62500 0.75000 1.00000
  Pd16 Pd 0.87500 0.12500 0.75000 1.00000
  Pd17 Pd 0.50000 0.50000 0.50000 1.00000
  Pd18 Pd 0.25000 0.62500 0.37500 1.00000
  Pd19 Pd 0.75000 0.87500 0.12500 1.00000
  Pd20 Pd 0.62500 0.75000 0.37500 1.00000

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