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BaSrNdCu3PbO7

Alexandria ALEX

Alex-ID: agm010389130 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
BaSrNdCu3PbO7
Alex-ID
agm010389130
元素数
6
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
214.71
ų
晶胞参数 a
14.4153
Å
晶胞参数 b
14.4153
Å
晶胞参数 c
3.9016
Å
α 角
82.98
°
β 角
97.02
°
γ 角
164.52
°

组成

元素组成（原子分数）
组成信息
化学式
BaSrNdCu3PbO7
Ba
1.00 · 7.1%
Sr
1.00 · 7.1%
Nd
1.00 · 7.1%
Cu
3.00 · 21.4%
Pb
1.00 · 7.1%
O
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-2.0994
eV/atom
校正后总能量
-88.6722
eV
原始总能量
-83.7562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0427
eV
费米能级态密度
1.8564
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE3F7_2_spg8

分解产物

Ba2Nd(CuO2)4 Ba2NdCu3(PbO4)2 SrCuO2 Nd2O3 Cu PbO

计算时间

2025-03-06 14:48:12

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: agm010389130).

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 agm010389130
data_agm010389130
_cell_length_a     14.41531
_cell_length_b     14.41531
_cell_length_c     3.90164
_cell_angle_alpha  82.98146
_cell_angle_beta   97.01854
_cell_angle_gamma  164.52253
_cell_volume       214.70888
_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 0.30892 0.69108 0.32725 1.00000
  Sr1 Sr 0.56924 0.43076 0.57239 1.00000
  Nd1 Nd 0.44307 0.55693 0.44714 1.00000
  Cu1 Cu 0.00641 0.99359 0.00437 1.00000
  Cu2 Cu 0.14976 0.85024 0.16758 1.00000
  Cu3 Cu 0.88233 0.11767 0.89324 1.00000
  Pb1 Pb 0.71077 0.28923 0.70864 1.00000
  O1 O 0.78870 0.21130 0.81114 1.00000
  O2 O 0.08676 0.91324 0.04000 1.00000
  O3 O 0.49882 0.50118 0.99747 1.00000
  O4 O 0.99891 0.00109 0.49683 1.00000
  O5 O 0.88938 0.11062 0.39946 1.00000
  O6 O 0.38967 0.61033 0.89925 1.00000
  O7 O 0.21388 0.78612 0.32024 1.00000
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