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In3Pd3Au

Alexandria ALEX

Alex-ID: agm003545261 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
In3Pd3Au
Alex-ID
agm003545261
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
283.71
ų
晶胞参数 a
6.3675
Å
晶胞参数 b
6.3675
Å
晶胞参数 c
8.0970
Å
α 角
90.25
°
β 角
90.25
°
γ 角
120.20
°

组成

元素组成（原子分数）
组成信息
化学式
In3Pd3Au
In
6.00 · 42.9%
Pd
6.00 · 42.9%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2047
eV/atom
形成能
-0.2246
eV/atom
校正后总能量
-57.4740
eV
原始总能量
-57.4740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0304
eV
费米能级态密度
4.7984
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_465_spg12

分解产物

InPd InPd2Au InAu

计算时间

2022-04-03 07:37:57.513085

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: agm003545261).

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 agm003545261
data_agm003545261
_cell_length_a     6.36746
_cell_length_b     6.36746
_cell_length_c     8.09700
_cell_angle_alpha  90.25262
_cell_angle_beta   90.25262
_cell_angle_gamma  120.20294
_cell_volume       283.71220
_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 0.74232 0.74232 0.06698 1.00000
  In2 In 0.02247 0.50253 0.72004 1.00000
  In3 In 0.50253 0.02247 0.72004 1.00000
  In4 In 0.97753 0.49747 0.27996 1.00000
  In5 In 0.49747 0.97753 0.27996 1.00000
  In6 In 0.25768 0.25768 0.93302 1.00000
  Pd1 Pd 0.64967 0.64967 0.38348 1.00000
  Pd2 Pd 0.13112 0.86888 0.50000 1.00000
  Pd3 Pd 0.86888 0.13112 0.50000 1.00000
  Pd4 Pd 0.20122 0.79878 0.00000 1.00000
  Pd5 Pd 0.79878 0.20122 0.00000 1.00000
  Pd6 Pd 0.35033 0.35033 0.61652 1.00000
  Au1 Au 0.76449 0.76449 0.73356 1.00000
  Au2 Au 0.23551 0.23551 0.26644 1.00000
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