Ag4PtAu6

Alexandria ALEX

Alex-ID: agm006068366 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ag4PtAu6

Alex-ID

agm006068366

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

406.85

Å³

晶胞参数 a

4.8894

晶胞参数 b

4.5896

晶胞参数 c

21.4222

α 角

90.00

β 角

90.00

γ 角

122.19

组成

元素组成（原子分数）

组成信息

化学式

Ag4PtAu6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1421

eV/atom

形成能

0.0837

eV/atom

校正后总能量

-72.4724

原始总能量

-72.4724

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

5.1446

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_264_spg63

分解产物

Ag3Pt2 AgAu6 AgAu

计算时间

2023-10-02 12:52:32

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: agm006068366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006068366
data_agm006068366
_cell_length_a     4.88936
_cell_length_b     4.58960
_cell_length_c     21.42221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.18511
_cell_volume       406.84803
_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 0.85269 0.70538 0.54954 1.00000
  Ag2 Ag 0.45802 0.91604 0.12793 1.00000
  Ag3 Ag 0.14731 0.29462 0.45046 1.00000
  Ag4 Ag 0.54198 0.08396 0.87207 1.00000
  Ag5 Ag 0.85269 0.70538 0.95046 1.00000
  Ag6 Ag 0.14731 0.29462 0.04954 1.00000
  Ag7 Ag 0.54198 0.08396 0.62793 1.00000
  Ag8 Ag 0.45802 0.91604 0.37207 1.00000
  Pt1 Pt 0.70265 0.40530 0.25000 1.00000
  Pt2 Pt 0.29735 0.59470 0.75000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.04172 0.08343 0.31518 1.00000
  Au4 Au 0.95828 0.91657 0.68482 1.00000
  Au5 Au 0.95828 0.91657 0.81518 1.00000
  Au6 Au 0.04172 0.08343 0.18482 1.00000
  Au7 Au 0.79949 0.59898 0.41386 1.00000
  Au8 Au 0.20051 0.40102 0.58614 1.00000
  Au9 Au 0.20051 0.40102 0.91386 1.00000
  Au10 Au 0.79949 0.59898 0.08614 1.00000
  Au11 Au 0.35748 0.71497 0.25000 1.00000
  Au12 Au 0.64252 0.28503 0.75000 1.00000

获取直接链接