Ba2SrPr2Cu2PdO10

Alexandria ALEX

Alex-ID: agm010302011 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2SrPr2Cu2PdO10

Alex-ID

agm010302011

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

274.59

Å³

晶胞参数 a

7.0070

晶胞参数 b

7.0070

晶胞参数 c

7.6021

α 角

76.95

β 角

103.05

γ 角

130.58

组成

元素组成（原子分数）

组成信息

化学式

Ba2SrPr2Cu2PdO10

2.00 · 11.1%

1.00 · 5.6%

2.00 · 11.1%

1.00 · 5.6%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0173

eV/atom

形成能

-2.4456

eV/atom

校正后总能量

-122.2183

原始总能量

-115.1954

电子结构

间接带隙

0.5404

直接带隙

0.6873

费米能级态密度

-0.3458

总磁矩

2.0006

μB

其他信息

原型 ID

ABC2D2E2F10_6_spg12

分解产物

Sr2CuO3 Ba4(PdO3)3 BaSrPrCuO5 BaPr2PdO5 Ba(CuO2)2 Pr2O3

计算时间

2025-01-22 22:15:01

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: agm010302011).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010302011
data_agm010302011
_cell_length_a     7.00701
_cell_length_b     7.00701
_cell_length_c     7.60206
_cell_angle_alpha  76.94895
_cell_angle_beta   103.05105
_cell_angle_gamma  130.57921
_cell_volume       274.58574
_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 0.35326 0.64674 0.48959 1.00000
  Ba2 Ba 0.64674 0.35326 0.51041 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.81374 0.18626 0.12957 1.00000
  Pr2 Pr 0.18626 0.81374 0.87043 1.00000
  Cu1 Cu 0.91489 0.08511 0.79802 1.00000
  Cu2 Cu 0.08511 0.91489 0.20198 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21215 0.24404 0.28876 1.00000
  O2 O 0.78785 0.75596 0.71124 1.00000
  O3 O 0.24404 0.21215 0.71124 1.00000
  O4 O 0.75596 0.78785 0.28876 1.00000
  O5 O 0.83590 0.16410 0.46196 1.00000
  O6 O 0.16410 0.83590 0.53804 1.00000
  O7 O 0.92856 0.59088 0.12032 1.00000
  O8 O 0.07144 0.40912 0.87968 1.00000
  O9 O 0.59088 0.92856 0.87968 1.00000
  O10 O 0.40912 0.07144 0.12032 1.00000

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