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AcIrPd

Alexandria ALEX

Alex-ID: agm005604497 · 空间群: Imma (#74)

基础信息

化学式
AcIrPd
Alex-ID
agm005604497
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
146.16
ų
晶胞参数 a
4.4360
Å
晶胞参数 b
6.1670
Å
晶胞参数 c
6.1670
Å
α 角
77.54
°
β 角
68.92
°
γ 角
68.92
°

组成

元素组成(原子分数)
组成信息
化学式
AcIrPd
Ac
2.00 · 33.3%
Ir
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-0.6627
eV/atom
校正后总能量
-40.3010
eV
原始总能量
-40.3010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
2.7531
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_46_spg71

分解产物

Ac3Pd5 AcIr2 Ac4Pd13

计算时间

2023-06-18 05:03:20.426886

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: agm005604497).

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 agm005604497
data_agm005604497
_cell_length_a     4.43602
_cell_length_b     6.16704
_cell_length_c     6.16704
_cell_angle_alpha  77.54165
_cell_angle_beta   68.92095
_cell_angle_gamma  68.92096
_cell_volume       146.16459
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.25000 0.42723 0.57277 1.00000
  Ir2 Ir 0.75000 0.57277 0.42723 1.00000
  Pd1 Pd 0.75000 0.90979 0.09021 1.00000
  Pd2 Pd 0.25000 0.09021 0.90979 1.00000
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