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Ag3PtAu5

Alexandria ALEX

Alex-ID: agm072737752 · 空间群: P1 (#1)

基础信息

化学式
Ag3PtAu5
Alex-ID
agm072737752
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
159.09
ų
晶胞参数 a
5.0175
Å
晶胞参数 b
5.0406
Å
晶胞参数 c
7.4100
Å
α 角
96.44
°
β 角
96.28
°
γ 角
119.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ag3PtAu5
Ag
3.00 · 33.3%
Pt
1.00 · 11.1%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.0076
eV/atom
校正后总能量
-31.0970
eV
原始总能量
-31.0970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1280
eV
费米能级态密度
3.0032
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1094_spg42

分解产物

Ag3Pt2 AgAu6 AgAu

计算时间

2024-09-23 10:41:08.557299

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: agm072737752).

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 agm072737752
data_agm072737752
_cell_length_a     5.01754
_cell_length_b     5.04062
_cell_length_c     7.41002
_cell_angle_alpha  96.43717
_cell_angle_beta   96.28331
_cell_angle_gamma  119.51870
_cell_volume       159.08955
_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
  Ag1 Ag 0.73909 0.54362 0.35195 1.00000
  Ag2 Ag 0.52534 0.32222 0.68518 1.00000
  Ag3 Ag 0.30667 0.10241 0.02147 1.00000
  Pt1 Pt 0.06910 0.20991 0.35379 1.00000
  Au1 Au 0.40527 0.87588 0.35369 1.00000
  Au2 Au 0.86259 0.99057 0.68331 1.00000
  Au3 Au 0.97959 0.43521 0.02142 1.00000
  Au4 Au 0.64825 0.77726 0.01988 1.00000
  Au5 Au 0.19266 0.65155 0.68509 1.00000
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