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In2(SnPd)3

Alexandria ALEX

Alex-ID: agm009196886 · 空间群: P-31m (#162)

基础信息

化学式
In2(SnPd)3
Alex-ID
agm009196886
元素数
3
位点数
16
空间群
P-31m (#162)
晶系
trigonal
体积
385.24
ų
晶胞参数 a
6.6603
Å
晶胞参数 b
6.6460
Å
晶胞参数 c
10.0564
Å
α 角
89.91
°
β 角
90.21
°
γ 角
120.07
°

组成

元素组成(原子分数)
组成信息
化学式
In2(SnPd)3
In
4.00 · 25.0%
Sn
6.00 · 37.5%
Pd
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-0.2662
eV/atom
校正后总能量
-70.5124
eV
原始总能量
-70.5124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
6.4425
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_61_spg193

分解产物

InSnPd SnPd

计算时间

2024-06-05 14:35:16.641682

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: agm009196886).

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 agm009196886
data_agm009196886
_cell_length_a     6.66034
_cell_length_b     6.64603
_cell_length_c     10.05644
_cell_angle_alpha  89.91159
_cell_angle_beta   90.20607
_cell_angle_gamma  120.06951
_cell_volume       385.23511
_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
  In1 In 0.66641 0.33285 0.00001 1.00000
  In2 In 0.33349 0.66677 0.50000 1.00000
  In3 In 0.33359 0.66715 0.99999 1.00000
  In4 In 0.66651 0.33323 0.50000 1.00000
  Sn1 Sn 0.00057 0.60719 0.26595 1.00000
  Sn2 Sn 0.39322 0.39285 0.26600 1.00000
  Sn3 Sn 0.60870 0.00014 0.26594 1.00000
  Sn4 Sn 0.99943 0.39281 0.73405 1.00000
  Sn5 Sn 0.60678 0.60715 0.73400 1.00000
  Sn6 Sn 0.39130 0.99986 0.73406 1.00000
  Pd1 Pd 0.00045 0.25139 0.11856 1.00000
  Pd2 Pd 0.74889 0.74845 0.11871 1.00000
  Pd3 Pd 0.25158 0.99998 0.11886 1.00000
  Pd4 Pd 0.99955 0.74861 0.88144 1.00000
  Pd5 Pd 0.25111 0.25155 0.88129 1.00000
  Pd6 Pd 0.74842 0.00002 0.88114 1.00000
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