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Ba8InPd4

Alexandria ALEX

Alex-ID: agm097692803 · 空间群: Pm (#6)

基础信息

化学式
Ba8InPd4
Alex-ID
agm097692803
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
545.38
ų
晶胞参数 a
4.5289
Å
晶胞参数 b
13.3670
Å
晶胞参数 c
12.7988
Å
α 角
44.74
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8InPd4
Ba
8.00 · 61.5%
In
1.00 · 7.7%
Pd
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0641
eV/atom
形成能
-0.3794
eV/atom
校正后总能量
-43.8545
eV
原始总能量
-43.8545
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2546
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1169_spg1

分解产物

Ba5InPd2 Ba2InPd2 Ba2Pd

计算时间

2025-06-18 02:11:38

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: agm097692803).

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 agm097692803
data_agm097692803
_cell_length_a     4.52886
_cell_length_b     13.36702
_cell_length_c     12.79875
_cell_angle_alpha  44.74062
_cell_angle_beta   89.98667
_cell_angle_gamma  89.99034
_cell_volume       545.38283
_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
  Ba1 Ba 0.26940 0.27570 0.20818 1.00000
  Ba2 Ba 0.26934 0.66763 0.03592 1.00000
  Ba3 Ba 0.26929 0.58636 0.73712 1.00000
  Ba4 Ba 0.26923 0.15254 0.67283 1.00000
  Ba5 Ba 0.76929 0.91319 0.31529 1.00000
  Ba6 Ba 0.76916 0.56763 0.39078 1.00000
  Ba7 Ba 0.76922 0.22727 0.88236 1.00000
  Ba8 Ba 0.76931 0.89835 0.66104 1.00000
  In1 In 0.26937 0.90188 0.08483 1.00000
  Pd1 Pd 0.76911 0.92198 0.94543 1.00000
  Pd2 Pd 0.76904 0.54048 0.95642 1.00000
  Pd3 Pd 0.26902 0.41394 0.63730 1.00000
  Pd4 Pd 0.26922 0.93305 0.47250 1.00000
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