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BaPr2NiO5

Alexandria ALEX

Alex-ID: agm005175682 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
BaPr2NiO5
Alex-ID
agm005175682
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
274.62
ų
晶胞参数 a
6.8299
Å
晶胞参数 b
6.8299
Å
晶胞参数 c
7.6146
Å
α 角
116.65
°
β 角
116.65
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaPr2NiO5
Ba
2.00 · 11.1%
Pr
4.00 · 22.2%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-2.8922
eV/atom
校正后总能量
-136.1912
eV
原始总能量
-124.8403
eV

电子结构

间接带隙
2.7965
eV
直接带隙
2.9428
eV
费米能级态密度
0.0000
总磁矩
3.9160
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

BaPr2NiO5

计算时间

2023-01-17 14:37:46.488501

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: agm005175682).

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 agm005175682
data_agm005175682
_cell_length_a     6.82987
_cell_length_b     6.82987
_cell_length_c     7.61463
_cell_angle_alpha  116.64560
_cell_angle_beta   116.64560
_cell_angle_gamma  90.00000
_cell_volume       274.62028
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17367 0.32633 0.00000 1.00000
  Pr2 Pr 0.67367 0.17367 1.00000 1.00000
  Pr3 Pr 0.32633 0.82633 0.00000 1.00000
  Pr4 Pr 0.82633 0.67367 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99011 0.49011 0.26043 1.00000
  O2 O 0.72969 0.22969 0.73957 1.00000
  O3 O 0.00989 0.50989 0.73957 1.00000
  O4 O 0.22969 0.00989 0.73957 1.00000
  O5 O 0.50989 0.72969 0.73957 1.00000
  O6 O 0.77031 0.99011 0.26043 1.00000
  O7 O 0.49011 0.27031 0.26043 1.00000
  O8 O 0.27031 0.77031 0.26043 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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