BaPr2CoO5

Alexandria ALEX

Alex-ID: agm060388127 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

BaPr2CoO5

Alex-ID

agm060388127

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

140.22

Å³

晶胞参数 a

6.9936

晶胞参数 b

6.9936

晶胞参数 c

6.9936

α 角

147.96

β 角

128.73

γ 角

61.75

组成

元素组成（原子分数）

组成信息

化学式

BaPr2CoO5

1.00 · 11.1%

2.00 · 22.2%

1.00 · 11.1%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-3.0162

eV/atom

校正后总能量

-70.5516

原始总能量

-65.1661

电子结构

间接带隙

1.4808

直接带隙

2.3134

费米能级态密度

0.0000

总磁矩

2.9850

μB

其他信息

原型 ID

ABC2D5_353_spg71

分解产物

BaPr2CoO5

计算时间

2025-03-12 08:47:10

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: agm060388127).

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 agm060388127
data_agm060388127
_cell_length_a     6.99363
_cell_length_b     6.99363
_cell_length_c     6.99363
_cell_angle_alpha  147.95824
_cell_angle_beta   128.72935
_cell_angle_gamma  61.75102
_cell_volume       140.22242
_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 0.00000 1.00000
  Pr1 Pr 0.29726 0.79726 0.50000 1.00000
  Pr2 Pr 0.70274 0.20274 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.59770 0.35453 0.24317 1.00000
  O3 O 0.40230 0.64547 0.75683 1.00000
  O4 O 0.88863 0.64547 0.24317 1.00000
  O5 O 0.11137 0.35453 0.75683 1.00000

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