导航

HEAS Data Platform · 材料科学计算数据库

Ba8Y3(Pd2O9)2

Alexandria ALEX

Alex-ID: agm017111443 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
Ba8Y3(Pd2O9)2
Alex-ID
agm017111443
元素数
4
位点数
33
空间群
Pm-3m (#221)
晶系
cubic
体积
610.83
ų
晶胞参数 a
8.4848
Å
晶胞参数 b
8.4848
Å
晶胞参数 c
8.4848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8Y3(Pd2O9)2
Ba
8.00 · 24.2%
Y
3.00 · 9.1%
Pd
4.00 · 12.1%
O
18.00 · 54.5%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-2.6022
eV/atom
校正后总能量
-230.6624
eV
原始总能量
-218.0211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.0222
总磁矩
0.7817
μB

其他信息

原型 ID

A3B4C8D18_0_spg221

分解产物

BaY2O4 Ba2PdO3 Ba4(PdO3)3

计算时间

2024-11-02 09:57:19.091661

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: agm017111443).

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 agm017111443
data_agm017111443
_cell_length_a     8.48479
_cell_length_b     8.48479
_cell_length_c     8.48479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       610.83361
_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 0.23537 0.23537 0.23537 1.00000
  Ba2 Ba 0.76463 0.76463 0.76463 1.00000
  Ba3 Ba 0.76463 0.76463 0.23537 1.00000
  Ba4 Ba 0.76463 0.23537 0.76463 1.00000
  Ba5 Ba 0.23537 0.23537 0.76463 1.00000
  Ba6 Ba 0.23537 0.76463 0.23537 1.00000
  Ba7 Ba 0.23537 0.76463 0.76463 1.00000
  Ba8 Ba 0.76463 0.23537 0.23537 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26203 0.50000 0.00000 1.00000
  O2 O 0.73797 0.50000 0.00000 1.00000
  O3 O 0.00000 0.26203 0.50000 1.00000
  O4 O 0.50000 0.26203 0.00000 1.00000
  O5 O 0.00000 0.73797 0.50000 1.00000
  O6 O 0.50000 0.73797 0.00000 1.00000
  O7 O 0.50000 0.00000 0.26203 1.00000
  O8 O 0.26203 0.00000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.73797 1.00000
  O10 O 0.73797 0.00000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.26203 1.00000
  O12 O 0.00000 0.50000 0.73797 1.00000
  O13 O 0.23748 0.00000 0.00000 1.00000
  O14 O 0.76252 0.00000 0.00000 1.00000
  O15 O 0.00000 0.23748 0.00000 1.00000
  O16 O 0.00000 0.76252 0.00000 1.00000
  O17 O 0.00000 0.00000 0.23748 1.00000
  O18 O 0.00000 0.00000 0.76252 1.00000
获取直接链接