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PdO4

Alexandria ALEX

Alex-ID: agm002229307 · 空间群: P1 (#1)

基础信息

化学式
PdO4
Alex-ID
agm002229307
元素数
2
位点数
5
空间群
P1 (#1)
晶系
triclinic
体积
71.18
ų
晶胞参数 a
4.0913
Å
晶胞参数 b
4.8394
Å
晶胞参数 c
4.1922
Å
α 角
79.17
°
β 角
61.27
°
γ 角
89.36
°

组成

元素组成(原子分数)
组成信息
化学式
PdO4
O
4.00 · 80.0%
Pd
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0965
eV/atom
形成能
-0.4860
eV/atom
校正后总能量
-27.4558
eV
原始总能量
-24.6466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
2.2923
总磁矩
0.7688
μB

其他信息

原型 ID

AB4_214_spg1

分解产物

PdO4

计算时间

2018-06-12 21:06:05

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: agm002229307).

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 agm002229307
data_agm002229307
_cell_length_a     4.09128
_cell_length_b     4.83938
_cell_length_c     4.19221
_cell_angle_alpha  79.16700
_cell_angle_beta   61.26568
_cell_angle_gamma  89.35888
_cell_volume       71.18202
_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
  O1 O 0.94360 0.92971 0.58179 1.00000
  O2 O 0.17906 0.44248 0.82243 1.00000
  O3 O 0.66650 0.05579 0.52557 1.00000
  O4 O 0.10821 0.56898 0.09608 1.00000
  Pd1 Pd 0.10264 0.00314 0.97412 1.00000
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