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Ba4CaSmCu6(PbO4)4

Alexandria ALEX

Alex-ID: agm010343493 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba4CaSmCu6(PbO4)4
Alex-ID
agm010343493
元素数
6
位点数
32
空间群
C2/m (#12)
晶系
monoclinic
体积
508.45
ų
晶胞参数 a
5.5198
Å
晶胞参数 b
5.5198
Å
晶胞参数 c
16.6893
Å
α 角
89.99
°
β 角
90.01
°
γ 角
90.78
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4CaSmCu6(PbO4)4
Ba
4.00 · 12.5%
Ca
1.00 · 3.1%
Sm
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
0.0085
eV/atom
形成能
-1.9495
eV/atom
校正后总能量
-195.9244
eV
原始总能量
-184.6877
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
13.0989
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D4E6F16_0_spg2

分解产物

Ba2SmCu3PbO7 Ba2(CuO2)3 BaCuO2 Ba(CuO)2 CaO PbO

计算时间

2025-02-27 19:55:14

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: agm010343493).

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 agm010343493
data_agm010343493
_cell_length_a     5.51981
_cell_length_b     5.51981
_cell_length_c     16.68926
_cell_angle_alpha  89.98757
_cell_angle_beta   90.01243
_cell_angle_gamma  90.77906
_cell_volume       508.44732
_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 0.50056 0.49944 0.72276 1.00000
  Ba2 Ba 0.49944 0.50056 0.27724 1.00000
  Ba3 Ba 0.00025 0.99975 0.71994 1.00000
  Ba4 Ba 0.99975 0.00025 0.28006 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00026 0.49971 0.59988 1.00000
  Cu3 Cu 0.99974 0.50029 0.40012 1.00000
  Cu4 Cu 0.00000 0.00000 0.00000 1.00000
  Cu5 Cu 0.50029 0.99974 0.59988 1.00000
  Cu6 Cu 0.49971 0.00026 0.40012 1.00000
  Pb1 Pb 0.01340 0.51333 0.89010 1.00000
  Pb2 Pb 0.98660 0.48667 0.10990 1.00000
  Pb3 Pb 0.48667 0.98660 0.89010 1.00000
  Pb4 Pb 0.51333 0.01340 0.10990 1.00000
  O1 O 0.25249 0.25193 0.59195 1.00000
  O2 O 0.74751 0.74807 0.40805 1.00000
  O3 O 0.74732 0.25268 0.59047 1.00000
  O4 O 0.25268 0.74732 0.40953 1.00000
  O5 O 0.99883 0.49807 0.75917 1.00000
  O6 O 0.00117 0.50193 0.24083 1.00000
  O7 O 0.50193 0.00117 0.75917 1.00000
  O8 O 0.49807 0.99883 0.24083 1.00000
  O9 O 0.25331 0.74669 0.59108 1.00000
  O10 O 0.74669 0.25331 0.40892 1.00000
  O11 O 0.05190 0.94810 0.89204 1.00000
  O12 O 0.94810 0.05190 0.10796 1.00000
  O13 O 0.74807 0.74751 0.59195 1.00000
  O14 O 0.25193 0.25249 0.40805 1.00000
  O15 O 0.44864 0.55136 0.89208 1.00000
  O16 O 0.55136 0.44864 0.10792 1.00000
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