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Pa3Al3Pd2

Alexandria ALEX

Alex-ID: agm010033719 · 空间群: Cmcm (#63)

基础信息

化学式
Pa3Al3Pd2
Alex-ID
agm010033719
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
326.96
ų
晶胞参数 a
5.4755
Å
晶胞参数 b
5.4755
Å
晶胞参数 c
14.2073
Å
α 角
90.00
°
β 角
90.00
°
γ 角
129.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3Al3Pd2
Pa
6.00 · 37.5%
Al
6.00 · 37.5%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0923
eV/atom
形成能
-0.4397
eV/atom
校正后总能量
-107.2722
eV
原始总能量
-107.2722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0286
eV
费米能级态密度
18.8610
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

PaAl3Pd2 Pa7Al AlPd

计算时间

2024-03-22 04:55:32.571677

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: agm010033719).

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 agm010033719
data_agm010033719
_cell_length_a     5.47551
_cell_length_b     5.47551
_cell_length_c     14.20733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.86232
_cell_volume       326.95549
_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
  Pa1 Pa 0.07984 0.92016 0.88443 1.00000
  Pa2 Pa 0.92016 0.07984 0.38443 1.00000
  Pa3 Pa 0.07984 0.92016 0.61557 1.00000
  Pa4 Pa 0.92016 0.07984 0.11557 1.00000
  Pa5 Pa 0.29304 0.70696 0.75000 1.00000
  Pa6 Pa 0.70696 0.29304 0.25000 1.00000
  Al1 Al 0.38168 0.61832 0.95862 1.00000
  Al2 Al 0.61832 0.38168 0.45862 1.00000
  Al3 Al 0.38168 0.61832 0.54138 1.00000
  Al4 Al 0.61832 0.38168 0.04138 1.00000
  Al5 Al 0.59933 0.40067 0.75000 1.00000
  Al6 Al 0.40067 0.59933 0.25000 1.00000
  Pd1 Pd 0.21420 0.78580 0.39469 1.00000
  Pd2 Pd 0.78580 0.21420 0.89469 1.00000
  Pd3 Pd 0.21420 0.78580 0.10531 1.00000
  Pd4 Pd 0.78580 0.21420 0.60531 1.00000
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