Sr3LaCu2(BiO3)4

Alexandria ALEX

Alex-ID: agm005268352 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3LaCu2(BiO3)4

Alex-ID

agm005268352

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

364.31

Å³

晶胞参数 a

5.4455

晶胞参数 b

5.3768

晶胞参数 c

12.8438

α 角

104.31

β 角

91.15

γ 角

89.88

组成

元素组成（原子分数）

组成信息

化学式

Sr3LaCu2(BiO3)4

3.00 · 13.6%

1.00 · 4.5%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0850

eV/atom

形成能

-2.1259

eV/atom

校正后总能量

-140.1080

原始总能量

-131.6805

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.0483

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4E12_19_spg1

分解产物

Sr(BiO2)2 SrCuO2 LaCuO2

计算时间

2023-05-09 06:56:01.945804

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: agm005268352).

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 agm005268352
data_agm005268352
_cell_length_a     5.44550
_cell_length_b     5.37677
_cell_length_c     12.84381
_cell_angle_alpha  104.31076
_cell_angle_beta   91.14796
_cell_angle_gamma  89.88270
_cell_volume       364.31227
_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 0.99592 0.93169 0.34997 1.00000
  Sr2 Sr 0.49668 0.43564 0.35708 1.00000
  Sr3 Sr 0.51594 0.60686 0.64433 1.00000
  La1 La 0.00193 0.09760 0.63181 1.00000
  Cu1 Cu 0.00439 0.51873 0.49783 1.00000
  Cu2 Cu 0.50239 0.01903 0.49789 1.00000
  Bi1 Bi 0.51781 0.83408 0.12723 1.00000
  Bi2 Bi 0.50755 0.21474 0.87731 1.00000
  Bi3 Bi 0.04697 0.71220 0.87418 1.00000
  Bi4 Bi 0.01808 0.33293 0.12703 1.00000
  O1 O 0.98758 0.39186 0.29340 1.00000
  O2 O 0.24882 0.77968 0.50723 1.00000
  O3 O 0.25004 0.27162 0.50905 1.00000
  O4 O 0.42571 0.25068 0.13579 1.00000
  O5 O 0.48649 0.89536 0.29381 1.00000
  O6 O 0.56590 0.15463 0.71277 1.00000
  O7 O 0.75775 0.77580 0.50255 1.00000
  O8 O 0.75923 0.26655 0.50310 1.00000
  O9 O 0.43559 0.80462 0.86326 1.00000
  O10 O 0.92663 0.74876 0.13644 1.00000
  O11 O 0.11840 0.29654 0.85479 1.00000
  O12 O 0.99220 0.65839 0.70915 1.00000

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