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In(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005650139 · 空间群: C2/m (#12)

基础信息

化学式
In(Pd3Pt)2
Alex-ID
agm005650139
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
308.72
ų
晶胞参数 a
5.4131
Å
晶胞参数 b
6.5962
Å
晶胞参数 c
9.3391
Å
α 角
112.21
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
In(Pd3Pt)2
In
2.00 · 11.1%
Pd
12.00 · 66.7%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1999
eV/atom
形成能
-0.0184
eV/atom
校正后总能量
-92.5360
eV
原始总能量
-92.5360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.7619
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_2193_spg12

分解产物

InPd4 Pd3Pt2 Pd2Pt3

计算时间

2023-07-09 04:18:46.063981

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: agm005650139).

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 agm005650139
data_agm005650139
_cell_length_a     5.41311
_cell_length_b     6.59620
_cell_length_c     9.33908
_cell_angle_alpha  112.21193
_cell_angle_beta   89.99454
_cell_angle_gamma  90.00700
_cell_volume       308.71516
_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 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.99979 0.10981 0.81448 1.00000
  Pd2 Pd 0.25266 0.28358 0.40401 1.00000
  Pd3 Pd 0.24771 0.21616 0.09585 1.00000
  Pd4 Pd 0.74771 0.28381 0.40415 1.00000
  Pd5 Pd 0.75266 0.21645 0.09599 1.00000
  Pd6 Pd 0.49971 0.39018 0.68552 1.00000
  Pd7 Pd 0.00021 0.89019 0.18552 1.00000
  Pd8 Pd 0.74734 0.71642 0.59599 1.00000
  Pd9 Pd 0.75229 0.78384 0.90415 1.00000
  Pd10 Pd 0.25229 0.71619 0.59585 1.00000
  Pd11 Pd 0.24734 0.78355 0.90401 1.00000
  Pd12 Pd 0.50029 0.60982 0.31448 1.00000
  Pt1 Pt 0.50026 0.92844 0.20079 1.00000
  Pt2 Pt 0.00034 0.57156 0.29921 1.00000
  Pt3 Pt 0.99966 0.42844 0.70079 1.00000
  Pt4 Pt 0.49974 0.07156 0.79921 1.00000
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