Ac6RuPtAu2

Alexandria ALEX

Alex-ID: agm004956331 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ac6RuPtAu2

Alex-ID

agm004956331

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

368.62

Å³

晶胞参数 a

7.8116

晶胞参数 b

7.8088

晶胞参数 c

8.3101

α 角

61.96

β 角

61.95

γ 角

59.98

组成

元素组成（原子分数）

组成信息

化学式

Ac6RuPtAu2

6.00 · 60.0%

1.00 · 10.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0657

eV/atom

形成能

-0.5833

eV/atom

校正后总能量

-52.4027

原始总能量

-52.4027

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

8.4883

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Ac5RuAu2 Ac3Pt2 Ac12Ru3Au5 AcAu

计算时间

2022-08-02 08:39:00.930167

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: agm004956331).

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 agm004956331
data_agm004956331
_cell_length_a     7.81157
_cell_length_b     7.80884
_cell_length_c     8.31015
_cell_angle_alpha  61.95726
_cell_angle_beta   61.95284
_cell_angle_gamma  59.98316
_cell_volume       368.62147
_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 0.58385 0.21335 0.25247 1.00000
  Ac2 Ac 0.21335 0.95012 0.25243 1.00000
  Ac3 Ac 0.95050 0.58369 0.25270 1.00000
  Ac4 Ac 0.44153 0.70019 0.76501 1.00000
  Ac5 Ac 0.70017 0.09338 0.76487 1.00000
  Ac6 Ac 0.09334 0.44180 0.76496 1.00000
  Ru1 Ru 0.32232 0.32190 0.03356 1.00000
  Pt1 Pt 0.82622 0.82642 0.52108 1.00000
  Au1 Au 0.51495 0.51495 0.45514 1.00000
  Au2 Au 0.01539 0.01580 0.95299 1.00000

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