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Li3Bi3Pd5

Alexandria ALEX

Alex-ID: agm005684387 · 空间群: Cm (#8)

基础信息

化学式
Li3Bi3Pd5
Alex-ID
agm005684387
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
200.31
ų
晶胞参数 a
3.8586
Å
晶胞参数 b
7.8807
Å
晶胞参数 c
9.0487
Å
α 角
131.19
°
β 角
102.32
°
γ 角
75.91
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Bi3Pd5
Li
3.00 · 27.3%
Bi
3.00 · 27.3%
Pd
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0769
eV/atom
形成能
-0.3730
eV/atom
校正后总能量
-47.4520
eV
原始总能量
-47.4520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0725
eV
费米能级态密度
3.8054
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_81_spg8

分解产物

Li2BiPd LiBiPd2 BiPd

计算时间

2023-06-24 09:33:40.841772

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: agm005684387).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005684387
data_agm005684387
_cell_length_a     3.85865
_cell_length_b     7.88065
_cell_length_c     9.04872
_cell_angle_alpha  131.18740
_cell_angle_beta   102.32213
_cell_angle_gamma  75.90822
_cell_volume       200.31095
_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
  Li1 Li 0.98725 0.75033 0.99756 1.00000
  Li2 Li 0.27453 0.51799 0.33992 1.00000
  Li3 Li 0.73424 0.92116 0.66208 1.00000
  Bi1 Bi 0.18908 0.27767 0.92883 1.00000
  Bi2 Bi 0.09446 0.95926 0.41933 1.00000
  Bi3 Bi 0.90267 0.48288 0.56258 1.00000
  Pd1 Pd 0.63012 0.62364 0.15642 1.00000
  Pd2 Pd 0.54144 0.36765 0.72627 1.00000
  Pd3 Pd 0.82498 0.19039 0.11213 1.00000
  Pd4 Pd 0.36320 0.83201 0.83068 1.00000
  Pd5 Pd 0.45803 0.07701 0.26420 1.00000
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