Bi(Pd2Au)3

Alexandria ALEX

Alex-ID: agm006011237 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Bi(Pd2Au)3

Alex-ID

agm006011237

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

362.51

Å³

晶胞参数 a

7.1928

晶胞参数 b

7.1114

晶胞参数 c

7.1114

α 角

85.28

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Bi(Pd2Au)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1631

eV/atom

形成能

-0.0016

eV/atom

校正后总能量

-89.7713

原始总能量

-89.7713

电子结构

间接带隙

0.0000

直接带隙

0.0482

费米能级态密度

9.2036

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_500_spg36

分解产物

PdAu BiPd5Au2

计算时间

2023-09-19 19:09:56

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: agm006011237).

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 agm006011237
data_agm006011237
_cell_length_a     7.19279
_cell_length_b     7.11137
_cell_length_c     7.11137
_cell_angle_alpha  85.27624
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99994
_cell_volume       362.51499
_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 0.05048 0.64946 0.64946 1.00000
  Bi2 Bi 0.55048 0.35054 0.35054 1.00000
  Pd1 Pd 0.80215 0.35331 0.64395 1.00000
  Pd2 Pd 0.30216 0.35604 0.64669 1.00000
  Pd3 Pd 0.80083 0.49985 0.99812 1.00000
  Pd4 Pd 0.30081 0.00187 0.50015 1.00000
  Pd5 Pd 0.86169 0.87323 0.87323 1.00000
  Pd6 Pd 0.24146 0.87248 0.87248 1.00000
  Pd7 Pd 0.74146 0.12753 0.12753 1.00000
  Pd8 Pd 0.36169 0.12678 0.12678 1.00000
  Pd9 Pd 0.80083 0.99812 0.49985 1.00000
  Pd10 Pd 0.30081 0.50015 0.00187 1.00000
  Pd11 Pd 0.80215 0.64395 0.35331 1.00000
  Pd12 Pd 0.30216 0.64669 0.35604 1.00000
  Au1 Au 0.55157 0.08984 0.78387 1.00000
  Au2 Au 0.05157 0.21614 0.91016 1.00000
  Au3 Au 0.55191 0.68397 0.68397 1.00000
  Au4 Au 0.05191 0.31603 0.31603 1.00000
  Au5 Au 0.05157 0.91016 0.21614 1.00000
  Au6 Au 0.55157 0.78387 0.08984 1.00000

获取直接链接