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Ba3CdPd3

Alexandria ALEX

Alex-ID: agm047487205 · 空间群: Imm2 (#44)

基础信息

化学式
Ba3CdPd3
Alex-ID
agm047487205
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
218.06
ų
晶胞参数 a
10.7784
Å
晶胞参数 b
10.7784
Å
晶胞参数 c
10.7784
Å
α 角
155.20
°
β 角
155.44
°
γ 角
35.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3CdPd3
Ba
3.00 · 42.9%
Cd
1.00 · 14.3%
Pd
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-0.4871
eV/atom
校正后总能量
-25.6798
eV
原始总能量
-25.6798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0909
eV
费米能级态密度
3.7722
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

BaCdPd BaPd

计算时间

2025-04-18 21:37:48

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: agm047487205).

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 agm047487205
data_agm047487205
_cell_length_a     10.77843
_cell_length_b     10.77843
_cell_length_c     10.77843
_cell_angle_alpha  155.19687
_cell_angle_beta   155.44269
_cell_angle_gamma  35.18452
_cell_volume       218.06276
_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 0.30838 0.30838 1.00000 1.00000
  Ba2 Ba 0.68220 0.68220 0.00000 1.00000
  Ba3 Ba 0.51357 0.01357 0.50000 1.00000
  Cd1 Cd 0.93524 0.43524 0.50000 1.00000
  Pd1 Pd 0.14366 0.14366 0.00000 1.00000
  Pd2 Pd 0.85581 0.85581 1.00000 1.00000
  Pd3 Pd 0.06837 0.56837 0.50000 1.00000
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