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GaPdAu

Alexandria ALEX

Alex-ID: agm003599080 · 空间群: Imm2 (#44)

基础信息

化学式
GaPdAu
Alex-ID
agm003599080
元素数
3
位点数
9
空间群
Imm2 (#44)
晶系
orthorhombic
体积
162.46
ų
晶胞参数 a
4.3274
Å
晶胞参数 b
5.6629
Å
晶胞参数 c
7.5264
Å
α 角
112.10
°
β 角
106.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
GaPdAu
Ga
3.00 · 33.3%
Pd
3.00 · 33.3%
Au
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2100
eV/atom
形成能
-0.2267
eV/atom
校正后总能量
-36.5385
eV
原始总能量
-36.5385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0482
eV
费米能级态密度
2.8620
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_768_spg44

分解产物

GaPd Au

计算时间

2022-03-06 21:44:41.339528

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: agm003599080).

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 agm003599080
data_agm003599080
_cell_length_a     4.32743
_cell_length_b     5.66287
_cell_length_c     7.52643
_cell_angle_alpha  112.09846
_cell_angle_beta   106.70727
_cell_angle_gamma  90.00000
_cell_volume       162.45685
_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
  Ga1 Ga 0.50000 0.45048 0.00000 1.00000
  Ga2 Ga 0.82795 0.26399 0.65591 1.00000
  Ga3 Ga 0.17205 0.60808 0.34409 1.00000
  Pd1 Pd 1.00000 0.20013 1.00000 1.00000
  Pd2 Pd 0.33469 0.51583 0.66938 1.00000
  Pd3 Pd 0.66531 0.84645 0.33062 1.00000
  Au1 Au 0.65800 0.32161 0.31601 1.00000
  Au2 Au 0.34200 0.00560 0.68399 1.00000
  Au3 Au 0.00000 0.72568 0.00000 1.00000
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