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Ga6PdPt2

Alexandria ALEX

Alex-ID: agm017496000 · 空间群: Immm (#71)

基础信息

化学式
Ga6PdPt2
Alex-ID
agm017496000
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
162.02
ų
晶胞参数 a
7.3284
Å
晶胞参数 b
7.3284
Å
晶胞参数 c
7.3284
Å
α 角
145.88
°
β 角
132.20
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ga6PdPt2
Ga
6.00 · 66.7%
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-0.5293
eV/atom
校正后总能量
-40.3087
eV
原始总能量
-40.3087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
3.1890
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_720_spg71

分解产物

Ga7Pd3 Ga2Pt GaPd

计算时间

2025-01-25 17:55:47

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: agm017496000).

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 agm017496000
data_agm017496000
_cell_length_a     7.32840
_cell_length_b     7.32840
_cell_length_c     7.32840
_cell_angle_alpha  145.88243
_cell_angle_beta   132.19961
_cell_angle_gamma  60.02621
_cell_volume       162.01703
_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 0.58624 0.83301 0.75324 1.00000
  Ga2 Ga 0.92023 0.16699 0.75324 1.00000
  Ga3 Ga 0.41376 0.16699 0.24676 1.00000
  Ga4 Ga 0.74411 0.50000 0.24411 1.00000
  Ga5 Ga 0.07977 0.83301 0.24676 1.00000
  Ga6 Ga 0.25589 0.50000 0.75589 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83413 0.33413 0.50000 1.00000
  Pt2 Pt 0.16587 0.66587 0.50000 1.00000
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