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SnPd10

Alexandria ALEX

Alex-ID: agm014377136 · 空间群: C2/m (#12)

基础信息

化学式
SnPd10
Alex-ID
agm014377136
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
173.27
ų
晶胞参数 a
7.4582
Å
晶胞参数 b
7.4582
Å
晶胞参数 c
6.3050
Å
α 角
75.24
°
β 角
104.76
°
γ 角
149.19
°

组成

元素组成(原子分数)
组成信息
化学式
SnPd10
Sn
1.00 · 9.1%
Pd
10.00 · 90.9%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.1967
eV/atom
校正后总能量
-58.0950
eV
原始总能量
-58.0950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
17.5918
总磁矩
0.0001
μB

其他信息

原型 ID

AB10_21_spg2

分解产物

Sn2Pd13 Pd

计算时间

2025-03-12 11:19:12

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: agm014377136).

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 agm014377136
data_agm014377136
_cell_length_a     7.45816
_cell_length_b     7.45816
_cell_length_c     6.30500
_cell_angle_alpha  75.24378
_cell_angle_beta   104.75622
_cell_angle_gamma  149.18632
_cell_volume       173.26692
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.22639 0.77361 0.63466 1.00000
  Pd2 Pd 0.77361 0.22639 0.36534 1.00000
  Pd3 Pd 0.59124 0.40876 0.45259 1.00000
  Pd4 Pd 0.31775 0.68225 0.09221 1.00000
  Pd5 Pd 0.13675 0.86325 0.18065 1.00000
  Pd6 Pd 0.04579 0.95421 0.72627 1.00000
  Pd7 Pd 0.86325 0.13675 0.81935 1.00000
  Pd8 Pd 0.68225 0.31775 0.90779 1.00000
  Pd9 Pd 0.40876 0.59124 0.54741 1.00000
  Pd10 Pd 0.95421 0.04579 0.27373 1.00000
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