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Ba2Pr2Mn2Ni2O11

Alexandria ALEX

Alex-ID: agm010129068 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ba2Pr2Mn2Ni2O11
Alex-ID
agm010129068
元素数
5
位点数
19
空间群
P4/mmm (#123)
晶系
tetragonal
体积
244.38
ų
晶胞参数 a
3.9610
Å
晶胞参数 b
3.9610
Å
晶胞参数 c
15.5763
Å
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
Ba2Pr2Mn2Ni2O11
Ba
2.00 · 10.5%
Pr
2.00 · 10.5%
Mn
2.00 · 10.5%
Ni
2.00 · 10.5%
O
11.00 · 57.9%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-2.4264
eV/atom
校正后总能量
-143.9624
eV
原始总能量
-128.5475
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0223
eV
费米能级态密度
5.2926
总磁矩
-3.2215
μB

其他信息

原型 ID

A2B2C2D2E11_0_spg123

分解产物

Ba4Mn3O10 Pr2MnNiO6 Pr2O3 NiO

计算时间

2024-06-24 11:32:11.301609

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: agm010129068).

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 agm010129068
data_agm010129068
_cell_length_a     3.96097
_cell_length_b     3.96097
_cell_length_c     15.57634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.38123
_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 0.25568 1.00000
  Ba2 Ba 0.00000 0.00000 0.74432 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.12431 1.00000
  Mn2 Mn 0.50000 0.50000 0.87569 1.00000
  Ni1 Ni 0.50000 0.50000 0.37678 1.00000
  Ni2 Ni 0.50000 0.50000 0.62322 1.00000
  O1 O 0.50000 0.50000 0.24573 1.00000
  O2 O 0.50000 0.50000 0.75427 1.00000
  O3 O 0.50000 0.00000 0.40156 1.00000
  O4 O 0.50000 0.00000 0.59844 1.00000
  O5 O 0.00000 0.50000 0.40156 1.00000
  O6 O 0.00000 0.50000 0.59844 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.11308 1.00000
  O9 O 0.50000 0.00000 0.88692 1.00000
  O10 O 0.00000 0.50000 0.11308 1.00000
  O11 O 0.00000 0.50000 0.88692 1.00000
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