BaSrPr(CuO2)3

Alexandria ALEX

Alex-ID: agm010957778 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

BaSrPr(CuO2)3

Alex-ID

agm010957778

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

182.38

Å³

晶胞参数 a

3.8976

晶胞参数 b

3.8976

晶胞参数 c

12.0061

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaSrPr(CuO2)3

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0273

eV/atom

形成能

-2.1806

eV/atom

校正后总能量

-76.7920

原始总能量

-72.5782

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

6.7596

总磁矩

0.1024

μB

其他信息

原型 ID

ABCD3E6_12_spg99

分解产物

Ba2Pr(CuO2)4 SrCuO2 Ba(CuO)2 Pr2O3

计算时间

2024-11-13 02:42:32.910329

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: agm010957778).

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

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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 agm010957778
data_agm010957778
_cell_length_a     3.89755
_cell_length_b     3.89755
_cell_length_c     12.00607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.38300
_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 0.00000 0.00000 0.18901 1.00000
  Sr1 Sr 0.00000 0.00000 0.79950 1.00000
  Pr1 Pr 0.00000 0.00000 0.50283 1.00000
  Cu1 Cu 0.50000 0.50000 0.65220 1.00000
  Cu2 Cu 0.50000 0.50000 0.35932 1.00000
  Cu3 Cu 0.50000 0.50000 0.99234 1.00000
  O1 O 0.50000 0.50000 0.84179 1.00000
  O2 O 0.50000 0.50000 0.14351 1.00000
  O3 O 0.00000 0.50000 0.63615 1.00000
  O4 O 0.50000 0.00000 0.63615 1.00000
  O5 O 0.00000 0.50000 0.37359 1.00000
  O6 O 0.50000 0.00000 0.37359 1.00000

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