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AcCu2PdO4

Alexandria ALEX

Alex-ID: agm004773595 · 空间群: I-42m (#121)

基础信息

化学式
AcCu2PdO4
Alex-ID
agm004773595
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
106.34
ų
晶胞参数 a
5.5873
Å
晶胞参数 b
5.2166
Å
晶胞参数 c
5.2166
Å
α 角
81.55
°
β 角
57.62
°
γ 角
57.62
°

组成

元素组成(原子分数)
组成信息
化学式
AcCu2PdO4
Ac
1.00 · 12.5%
Cu
2.00 · 25.0%
Pd
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2639
eV/atom
形成能
-1.5015
eV/atom
校正后总能量
-49.4663
eV
原始总能量
-46.6572
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
4.7636
总磁矩
0.5668
μB

其他信息

原型 ID

ABC2D4_39_spg82

分解产物

Ac2Pd2O5 AcCuO2 Cu7Pd5 CuO

计算时间

2022-07-18 17:00:33.997329

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: agm004773595).

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 agm004773595
data_agm004773595
_cell_length_a     5.58728
_cell_length_b     5.21659
_cell_length_c     5.21659
_cell_angle_alpha  81.54970
_cell_angle_beta   57.62015
_cell_angle_gamma  57.62015
_cell_volume       106.33541
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.75017 0.24983 1.00000
  Cu2 Cu 0.50000 0.24983 0.75017 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.54584 0.50378 0.95039 1.00000
  O2 O 0.45416 0.04961 0.49622 1.00000
  O3 O 0.00001 0.49622 0.04961 1.00000
  O4 O 0.99999 0.95039 0.50378 1.00000
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