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Sr2Pr2Cu2PbO9

Alexandria ALEX

Alex-ID: agm010720007 · 空间群: Fmm2 (#42)

基础信息

化学式
Sr2Pr2Cu2PbO9
Alex-ID
agm010720007
元素数
5
位点数
16
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
223.08
ų
晶胞参数 a
15.8833
Å
晶胞参数 b
15.8794
Å
晶胞参数 c
3.7749
Å
α 角
83.23
°
β 角
83.11
°
γ 角
13.65
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Pr2Cu2PbO9
Sr
2.00 · 12.5%
Pr
2.00 · 12.5%
Cu
2.00 · 12.5%
Pb
1.00 · 6.3%
O
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-2.4536
eV/atom
校正后总能量
-108.8566
eV
原始总能量
-102.5360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1211
eV
费米能级态密度
2.7331
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2E9_2_spg42

分解产物

SrCuO2 Sr2PbO4 Pr(CuO2)2 Pr2O3 PbO

计算时间

2024-05-10 11:36:35.606733

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: agm010720007).

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 agm010720007
data_agm010720007
_cell_length_a     15.88332
_cell_length_b     15.87938
_cell_length_c     3.77494
_cell_angle_alpha  83.23380
_cell_angle_beta   83.11494
_cell_angle_gamma  13.65126
_cell_volume       223.08369
_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 0.41791 0.40961 0.59039 1.00000
  Sr2 Sr 0.59039 0.58209 0.41791 1.00000
  Pr1 Pr 0.30070 0.29242 0.70758 1.00000
  Pr2 Pr 0.70758 0.69930 0.30070 1.00000
  Cu1 Cu 0.86093 0.85303 0.14697 1.00000
  Cu2 Cu 0.14697 0.13907 0.86093 1.00000
  Pb1 Pb 0.03505 0.96495 0.03505 1.00000
  O1 O 0.85603 0.84750 0.65219 1.00000
  O2 O 0.35572 0.34781 0.15250 1.00000
  O3 O 0.15250 0.14397 0.35572 1.00000
  O4 O 0.65219 0.64428 0.85603 1.00000
  O5 O 0.78250 0.77490 0.22510 1.00000
  O6 O 0.22510 0.21750 0.78250 1.00000
  O7 O 0.46293 0.53707 0.46293 1.00000
  O8 O 0.92975 0.92861 0.07139 1.00000
  O9 O 0.07139 0.07025 0.92975 1.00000
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