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Pd2PtI6

Alexandria ALEX

Alex-ID: agm005688511 · 空间群: C2/m (#12)

基础信息

化学式
Pd2PtI6
Alex-ID
agm005688511
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
381.71
ų
晶胞参数 a
3.8825
Å
晶胞参数 b
7.1259
Å
晶胞参数 c
15.0559
Å
α 角
107.06
°
β 角
90.00
°
γ 角
105.81
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2PtI6
Pd
2.00 · 22.2%
Pt
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-0.1675
eV/atom
校正后总能量
-27.2818
eV
原始总能量
-27.2818
eV

电子结构

间接带隙
0.4702
eV
直接带隙
0.7909
eV
费米能级态密度
-0.3114
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3138_spg12

分解产物

PtI2 PdI2

计算时间

2023-07-09 05:32:16.589389

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: agm005688511).

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 agm005688511
data_agm005688511
_cell_length_a     3.88248
_cell_length_b     7.12593
_cell_length_c     15.05589
_cell_angle_alpha  107.05887
_cell_angle_beta   90.00000
_cell_angle_gamma  105.80828
_cell_volume       381.70511
_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
  Pd1 Pd 0.66597 0.33196 0.83420 1.00000
  Pd2 Pd 0.33401 0.66806 0.16580 1.00000
  Pt1 Pt 1.00000 0.00000 0.50000 1.00000
  I1 I 0.27335 0.54672 0.79162 1.00000
  I2 I 0.72663 0.45330 0.20838 1.00000
  I3 I 0.94129 0.88261 0.12316 1.00000
  I4 I 0.60147 0.20295 0.45144 1.00000
  I5 I 0.05869 0.11740 0.87685 1.00000
  I6 I 0.39852 0.79705 0.54856 1.00000
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