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Ac3Ag4PdO8

Alexandria ALEX

Alex-ID: agm004712901 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Ag4PdO8
Alex-ID
agm004712901
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
272.87
ų
晶胞参数 a
7.1429
Å
晶胞参数 b
6.5930
Å
晶胞参数 c
7.9487
Å
α 角
121.10
°
β 角
116.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ag4PdO8
Ac
3.00 · 18.8%
Ag
4.00 · 25.0%
Pd
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2061
eV/atom
形成能
-1.8521
eV/atom
校正后总能量
-98.2222
eV
原始总能量
-92.6039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
9.1665
总磁矩
0.9423
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

AcAgO3 AcAgO2 Ac(PdO2)2 Ag

计算时间

2022-07-10 06:34:21.314147

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: agm004712901).

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 agm004712901
data_agm004712901
_cell_length_a     7.14292
_cell_length_b     6.59302
_cell_length_c     7.94867
_cell_angle_alpha  121.09609
_cell_angle_beta   116.69979
_cell_angle_gamma  90.00000
_cell_volume       272.86804
_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 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  O1 O 0.15450 0.65702 0.91465 1.00000
  O2 O 0.31906 0.82073 0.63812 1.00000
  O3 O 0.28257 0.27391 0.56514 1.00000
  O4 O 0.76015 0.65702 0.91465 1.00000
  O5 O 0.23985 0.34298 0.08535 1.00000
  O6 O 0.71743 0.72609 0.43486 1.00000
  O7 O 0.68094 0.17927 0.36188 1.00000
  O8 O 0.84550 0.34298 0.08535 1.00000
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