Bi6PtRhAu2

Alexandria ALEX

Alex-ID: agm004969769 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Bi6PtRhAu2

Alex-ID

agm004969769

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

516.94

Å³

晶胞参数 a

7.5385

晶胞参数 b

6.8787

晶胞参数 c

9.9777

α 角

90.00

β 角

92.42

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Bi6PtRhAu2

12.00 · 60.0%

2.00 · 10.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0628

eV/atom

形成能

-0.1003

eV/atom

校正后总能量

-88.5653

原始总能量

-88.5653

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5945

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

Bi2Pt Bi2Rh BiAu

计算时间

2022-08-02 08:31:05.890353

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: agm004969769).

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 agm004969769
data_agm004969769
_cell_length_a     7.53854
_cell_length_b     6.87871
_cell_length_c     9.97772
_cell_angle_alpha  90.00000
_cell_angle_beta   92.41673
_cell_angle_gamma  90.00000
_cell_volume       516.93911
_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
  Bi1 Bi 0.34659 0.64027 0.08287 1.00000
  Bi2 Bi 0.84659 0.85973 0.58287 1.00000
  Bi3 Bi 0.65341 0.35973 0.91713 1.00000
  Bi4 Bi 0.15341 0.14027 0.41713 1.00000
  Bi5 Bi 0.31903 0.66728 0.42017 1.00000
  Bi6 Bi 0.81903 0.83272 0.92017 1.00000
  Bi7 Bi 0.68097 0.33272 0.57983 1.00000
  Bi8 Bi 0.18097 0.16728 0.07983 1.00000
  Bi9 Bi 0.82222 0.47675 0.24599 1.00000
  Bi10 Bi 0.32222 0.02325 0.74599 1.00000
  Bi11 Bi 0.17778 0.52325 0.75401 1.00000
  Bi12 Bi 0.67778 0.97675 0.25401 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.04146 0.82449 0.20827 1.00000
  Au2 Au 0.54146 0.67551 0.70827 1.00000
  Au3 Au 0.95854 0.17551 0.79173 1.00000
  Au4 Au 0.45854 0.32449 0.29173 1.00000

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