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Ba3SrPdO6

Alexandria ALEX

Alex-ID: agm021845313 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Ba3SrPdO6
Alex-ID
agm021845313
元素数
4
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
382.27
ų
晶胞参数 a
7.2595
Å
晶胞参数 b
7.2595
Å
晶胞参数 c
7.2595
Å
α 角
91.32
°
β 角
91.32
°
γ 角
91.32
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3SrPdO6
Ba
6.00 · 27.3%
Sr
2.00 · 9.1%
Pd
2.00 · 9.1%
O
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.5033
eV/atom
校正后总能量
-139.8712
eV
原始总能量
-131.4437
eV

电子结构

间接带隙
1.4476
eV
直接带隙
1.4476
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

Ba3SrPdO6

计算时间

2024-09-13 12:48:51.204856

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: agm021845313).

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 agm021845313
data_agm021845313
_cell_length_a     7.25952
_cell_length_b     7.25952
_cell_length_c     7.25952
_cell_angle_alpha  91.31936
_cell_angle_beta   91.31936
_cell_angle_gamma  91.31936
_cell_volume       382.27223
_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
  Ba1 Ba 0.38441 0.11559 0.75000 1.00000
  Ba2 Ba 0.11559 0.75000 0.38441 1.00000
  Ba3 Ba 0.75000 0.38441 0.11559 1.00000
  Ba4 Ba 0.61559 0.88441 0.25000 1.00000
  Ba5 Ba 0.25000 0.61559 0.88441 1.00000
  Ba6 Ba 0.88441 0.25000 0.61559 1.00000
  Sr1 Sr 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.08191 0.27452 0.94822 1.00000
  O2 O 0.94822 0.08191 0.27452 1.00000
  O3 O 0.27452 0.94822 0.08191 1.00000
  O4 O 0.41809 0.55178 0.22548 1.00000
  O5 O 0.22548 0.41809 0.55178 1.00000
  O6 O 0.55178 0.22548 0.41809 1.00000
  O7 O 0.91809 0.72548 0.05178 1.00000
  O8 O 0.05178 0.91809 0.72548 1.00000
  O9 O 0.72548 0.05178 0.91809 1.00000
  O10 O 0.58191 0.44822 0.77452 1.00000
  O11 O 0.44822 0.77452 0.58191 1.00000
  O12 O 0.77452 0.58191 0.44822 1.00000
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