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Ba4SrYCu6(PbO4)4

Alexandria ALEX

Alex-ID: agm010334763 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba4SrYCu6(PbO4)4
Alex-ID
agm010334763
元素数
6
位点数
32
空间群
C2/m (#12)
晶系
monoclinic
体积
512.17
ų
晶胞参数 a
5.5414
Å
晶胞参数 b
5.5414
Å
晶胞参数 c
16.6812
Å
α 角
89.99
°
β 角
89.99
°
γ 角
89.19
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4SrYCu6(PbO4)4
Ba
4.00 · 12.5%
Sr
1.00 · 3.1%
Y
1.00 · 3.1%
Cu
6.00 · 18.8%
Pb
4.00 · 12.5%
O
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.0126
eV/atom
形成能
-1.9403
eV/atom
校正后总能量
-197.0580
eV
原始总能量
-185.8214
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
13.4600
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4D4E6F16_0_spg2

分解产物

BaCuO2 Ba2Y(CuO2)4 SrCuO2 Ba(CuO)2 Y2O3 PbO

计算时间

2024-07-12 03:49:52.991123

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: agm010334763).

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 agm010334763
data_agm010334763
_cell_length_a     5.54136
_cell_length_b     5.54136
_cell_length_c     16.68120
_cell_angle_alpha  89.99352
_cell_angle_beta   89.99351
_cell_angle_gamma  89.19245
_cell_volume       512.17272
_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 0.49942 0.49942 0.72240 1.00000
  Ba2 Ba 0.50058 0.50058 0.27760 1.00000
  Ba3 Ba 0.00004 0.00004 0.72180 1.00000
  Ba4 Ba 0.99996 0.99996 0.27820 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.99986 0.49988 0.60173 1.00000
  Cu3 Cu 0.00014 0.50012 0.39827 1.00000
  Cu4 Cu 0.00000 0.00000 0.00000 1.00000
  Cu5 Cu 0.49988 0.99986 0.60173 1.00000
  Cu6 Cu 0.50012 0.00014 0.39827 1.00000
  Pb1 Pb 0.98594 0.51464 0.89030 1.00000
  Pb2 Pb 0.01406 0.48536 0.10970 1.00000
  Pb3 Pb 0.51464 0.98594 0.89030 1.00000
  Pb4 Pb 0.48536 0.01406 0.10970 1.00000
  O1 O 0.74012 0.25960 0.59347 1.00000
  O2 O 0.25988 0.74040 0.40653 1.00000
  O3 O 0.26018 0.26018 0.59188 1.00000
  O4 O 0.73982 0.73982 0.40812 1.00000
  O5 O 0.00107 0.49807 0.75936 1.00000
  O6 O 0.99893 0.50193 0.24064 1.00000
  O7 O 0.49807 0.00107 0.75936 1.00000
  O8 O 0.50193 0.99893 0.24064 1.00000
  O9 O 0.73959 0.73959 0.59242 1.00000
  O10 O 0.26041 0.26041 0.40758 1.00000
  O11 O 0.94810 0.94810 0.89191 1.00000
  O12 O 0.05190 0.05190 0.10809 1.00000
  O13 O 0.25961 0.74012 0.59347 1.00000
  O14 O 0.74039 0.25988 0.40653 1.00000
  O15 O 0.55395 0.55395 0.89251 1.00000
  O16 O 0.44605 0.44605 0.10749 1.00000
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