Bi8Sb4Pd

Alexandria ALEX

Alex-ID: agm097661007 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Bi8Sb4Pd

Alex-ID

agm097661007

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

416.09

Å³

晶胞参数 a

5.9114

晶胞参数 b

9.0018

晶胞参数 c

9.0688

α 角

59.63

β 角

89.89

γ 角

88.20

组成

元素组成（原子分数）

组成信息

化学式

Bi8Sb4Pd

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1084

eV/atom

形成能

0.0230

eV/atom

校正后总能量

-52.4306

原始总能量

-52.4306

电子结构

间接带隙

0.0000

直接带隙

0.0247

费米能级态密度

8.8824

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_62_spg139

分解产物

Bi3Sb Sb2Pd Bi

计算时间

2025-06-18 02:47:16

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: agm097661007).

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 agm097661007
data_agm097661007
_cell_length_a     5.91142
_cell_length_b     9.00178
_cell_length_c     9.06877
_cell_angle_alpha  59.62863
_cell_angle_beta   89.89375
_cell_angle_gamma  88.20466
_cell_volume       416.09336
_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 0.67977 0.19880 0.15659 1.00000
  Bi2 Bi 0.64394 0.62945 0.18495 1.00000
  Bi3 Bi 0.68172 0.64082 0.67983 1.00000
  Bi4 Bi 0.68038 0.19832 0.64470 1.00000
  Bi5 Bi 0.32713 0.84729 0.33797 1.00000
  Bi6 Bi 0.29726 0.29889 0.35076 1.00000
  Bi7 Bi 0.29131 0.32742 0.83585 1.00000
  Bi8 Bi 0.32674 0.84803 0.81469 1.00000
  Sb1 Sb 0.02978 0.98749 0.00642 1.00000
  Sb2 Sb 0.01184 0.52107 0.99880 1.00000
  Sb3 Sb 0.01061 0.52143 0.47989 1.00000
  Sb4 Sb 0.94802 0.98626 0.50656 1.00000
  Pd1 Pd 0.57150 0.99472 0.00301 1.00000

获取直接链接