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SrPdO3

Alexandria ALEX

Alex-ID: agm003129094 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
SrPdO3
Alex-ID
agm003129094
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
136.15
ų
晶胞参数 a
6.8087
Å
晶胞参数 b
6.4235
Å
晶胞参数 c
3.2311
Å
α 角
75.45
°
β 角
89.98
°
γ 角
95.32
°

组成

元素组成（原子分数）
组成信息
化学式
SrPdO3
Sr
2.00 · 20.0%
Pd
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1686
eV/atom
形成能
-1.6872
eV/atom
校正后总能量
-60.3855
eV
原始总能量
-56.1718
eV

电子结构

间接带隙
0.3101
eV
直接带隙
0.6042
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3_3597_spg8

分解产物

SrPdO3

计算时间

2015-10-10 02:48:38

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: agm003129094).

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 agm003129094
data_agm003129094
_cell_length_a     6.80874
_cell_length_b     6.42349
_cell_length_c     3.23106
_cell_angle_alpha  75.44767
_cell_angle_beta   89.98176
_cell_angle_gamma  95.31565
_cell_volume       136.15064
_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
  Sr1 Sr 0.40632 0.57504 0.51833 1.00000
  Sr2 Sr 0.72133 0.10904 0.25177 1.00000
  Pd1 Pd 0.92385 0.64831 0.48215 1.00000
  Pd2 Pd 0.24305 0.06997 0.77131 1.00000
  O1 O 0.47236 0.88793 0.86209 1.00000
  O2 O 0.37235 0.23794 0.18732 1.00000
  O3 O 0.07609 0.53496 0.03860 1.00000
  O4 O 0.78558 0.77877 0.91703 1.00000
  O5 O 0.09239 0.94185 0.33540 1.00000
  O6 O 0.72477 0.39660 0.60813 1.00000
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