Pr10Ni5O22

Alexandria ALEX

Alex-ID: agm005255258 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pr10Ni5O22

Alex-ID

agm005255258

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

498.62

Å³

晶胞参数 a

3.9747

晶胞参数 b

3.9753

晶胞参数 c

34.6919

α 角

107.07

β 角

107.12

γ 角

89.90

组成

元素组成（原子分数）

组成信息

化学式

Pr10Ni5O22

10.00 · 27.0%

5.00 · 13.5%

22.00 · 59.5%

能量与稳定性

凸包上方能量

0.1007

eV/atom

形成能

-2.7128

eV/atom

校正后总能量

-286.2118

原始总能量

-259.9414

电子结构

间接带隙

1.4364

直接带隙

1.5572

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

A5B10C22_0_spg1

分解产物

Pr2O3 NiO PrO2

计算时间

2024-10-13 18:59:28

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: agm005255258).

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 agm005255258
data_agm005255258
_cell_length_a     3.97468
_cell_length_b     3.97531
_cell_length_c     34.69192
_cell_angle_alpha  107.06886
_cell_angle_beta   107.12368
_cell_angle_gamma  89.90203
_cell_volume       498.62244
_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
  Pr1 Pr 0.33387 0.35774 0.95041 1.00000
  Pr2 Pr 0.38864 0.31010 0.74714 1.00000
  Pr3 Pr 0.70286 0.61201 0.85501 1.00000
  Pr4 Pr 0.40146 0.32011 0.54861 1.00000
  Pr5 Pr 0.70418 0.63143 0.65645 1.00000
  Pr6 Pr 0.34048 0.37073 0.34404 1.00000
  Pr7 Pr 0.66056 0.69219 0.45311 1.00000
  Pr8 Pr 0.38264 0.33779 0.14863 1.00000
  Pr9 Pr 0.62335 0.64192 0.25467 1.00000
  Pr10 Pr 0.65506 0.59736 0.05930 1.00000
  Ni1 Ni 0.01568 0.95806 0.79582 1.00000
  Ni2 Ni 0.05637 0.00593 0.60786 1.00000
  Ni3 Ni 0.99649 0.00184 0.39387 1.00000
  Ni4 Ni 0.01756 0.00373 0.20158 1.00000
  Ni5 Ni 0.02488 0.99736 0.00921 1.00000
  O1 O 0.04181 0.47472 0.80255 1.00000
  O2 O 0.06902 0.50405 0.60720 1.00000
  O3 O 0.51718 0.94387 0.79629 1.00000
  O4 O 0.95994 0.49548 0.39061 1.00000
  O5 O 0.21074 0.00461 0.47420 1.00000
  O6 O 0.01830 0.80158 0.92961 1.00000
  O7 O 0.11724 0.13923 0.86650 1.00000
  O8 O 0.50842 0.19215 0.88626 1.00000
  O9 O 0.54024 0.98138 0.60141 1.00000
  O10 O 0.00552 0.51010 0.20442 1.00000
  O11 O 0.16166 0.17841 0.67441 1.00000
  O12 O 0.84146 0.85827 0.72927 1.00000
  O13 O 0.51827 0.04995 0.40302 1.00000
  O14 O 0.97790 0.47352 0.00054 1.00000
  O15 O 0.82038 0.51461 0.51717 1.00000
  O16 O 0.87459 0.90526 0.53731 1.00000
  O17 O 0.50993 0.97728 0.19890 1.00000
  O18 O 0.27929 0.18318 0.27186 1.00000
  O19 O 0.92702 0.83014 0.32669 1.00000
  O20 O 0.53183 0.97861 0.01268 1.00000
  O21 O 0.83908 0.90543 0.13152 1.00000
  O22 O 0.19806 0.27187 0.07667 1.00000

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