Ac(PtAu3)3

Alexandria ALEX

Alex-ID: agm006014487 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac(PtAu3)3

Alex-ID

agm006014487

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

253.26

Å³

晶胞参数 a

5.7292

晶胞参数 b

7.3171

晶胞参数 c

7.2343

α 角

80.52

β 角

66.67

γ 角

65.43

组成

元素组成（原子分数）

组成信息

化学式

Ac(PtAu3)3

1.00 · 7.7%

3.00 · 23.1%

9.00 · 69.2%

能量与稳定性

凸包上方能量

0.0274

eV/atom

形成能

-0.2730

eV/atom

校正后总能量

-55.4182

原始总能量

-55.4182

电子结构

间接带隙

0.0000

直接带隙

0.0135

费米能级态密度

3.5888

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_17_spg12

分解产物

AcAu6 AcPt5 Au

计算时间

2023-08-10 08:06:09.761649

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: agm006014487).

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 agm006014487
data_agm006014487
_cell_length_a     5.72921
_cell_length_b     7.31709
_cell_length_c     7.23435
_cell_angle_alpha  80.52243
_cell_angle_beta   66.67331
_cell_angle_gamma  65.42779
_cell_volume       253.26349
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.71778 0.78350 0.78166 1.00000
  Au2 Au 0.28222 0.21650 0.21834 1.00000
  Au3 Au 0.50055 0.21650 0.78166 1.00000
  Au4 Au 0.49945 0.78350 0.21834 1.00000
  Au5 Au 0.63677 0.34149 0.34717 1.00000
  Au6 Au 0.36323 0.65851 0.65283 1.00000
  Au7 Au 0.01607 0.65851 0.34717 1.00000
  Au8 Au 0.98393 0.34149 0.65283 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000

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