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Ag5Pt7

Alexandria ALEX

Alex-ID: agm003209010 · 空间群: C2 (#5)

基础信息

化学式
Ag5Pt7
Alex-ID
agm003209010
元素数
2
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
197.21
ų
晶胞参数 a
6.3959
Å
晶胞参数 b
6.3959
Å
晶胞参数 c
4.9248
Å
α 角
82.22
°
β 角
82.22
°
γ 角
84.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ag5Pt7
Ag
5.00 · 41.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0923
eV/atom
形成能
0.0668
eV/atom
校正后总能量
-56.0707
eV
原始总能量
-56.0707
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
11.6188
总磁矩
-0.0001
μB

其他信息

原型 ID

A5B7_4_spg1

分解产物

Ag3Pt2 Pt

计算时间

2021-12-04 02:27:42.699960

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: agm003209010).

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 agm003209010
data_agm003209010
_cell_length_a     6.39587
_cell_length_b     6.39587
_cell_length_c     4.92483
_cell_angle_alpha  82.21672
_cell_angle_beta   82.21672
_cell_angle_gamma  84.74469
_cell_volume       197.21436
_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 0.00006 0.99994 0.00000 1.00000
  Ag2 Ag 0.41696 0.08487 0.74912 1.00000
  Ag3 Ag 0.83313 0.16687 0.50000 1.00000
  Ag4 Ag 0.66912 0.33088 0.00000 1.00000
  Ag5 Ag 0.91513 0.58304 0.25088 1.00000
  Pt1 Pt 0.25228 0.24878 0.25822 1.00000
  Pt2 Pt 0.09143 0.42755 0.75393 1.00000
  Pt3 Pt 0.49166 0.50834 0.50000 1.00000
  Pt4 Pt 0.33922 0.66078 0.00000 1.00000
  Pt5 Pt 0.75122 0.74772 0.74178 1.00000
  Pt6 Pt 0.16735 0.83265 0.50000 1.00000
  Pt7 Pt 0.57245 0.90857 0.24607 1.00000
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