Pr4Al2CoNiO12

Alexandria ALEX

Alex-ID: agm011353089 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr4Al2CoNiO12

Alex-ID

agm011353089

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

230.61

Å³

晶胞参数 a

5.4809

晶胞参数 b

5.5141

晶胞参数 c

7.6310

α 角

89.90

β 角

90.24

γ 角

90.63

组成

元素组成（原子分数）

组成信息

化学式

Pr4Al2CoNiO12

4.00 · 20.0%

2.00 · 10.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0629

eV/atom

形成能

-3.0002

eV/atom

校正后总能量

-159.0378

原始总能量

-146.5723

电子结构

间接带隙

0.9538

直接带隙

0.9538

费米能级态密度

-0.0296

总磁矩

6.9410

μB

其他信息

原型 ID

ABC2D4E12_3_spg1

分解产物

PrAlO3 Pr2CoNiO6

计算时间

2024-05-04 15:55:47.634172

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: agm011353089).

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 agm011353089
data_agm011353089
_cell_length_a     5.48089
_cell_length_b     5.51406
_cell_length_c     7.63101
_cell_angle_alpha  89.90361
_cell_angle_beta   90.23646
_cell_angle_gamma  90.62881
_cell_volume       230.60788
_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 0.98994 0.46573 0.74963 1.00000
  Pr2 Pr 0.50724 0.96455 0.74978 1.00000
  Pr3 Pr 0.01006 0.53427 0.25037 1.00000
  Pr4 Pr 0.49276 0.03545 0.25022 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.06888 0.01119 0.75166 1.00000
  O2 O 0.42594 0.51322 0.74704 1.00000
  O3 O 0.93112 0.98881 0.24834 1.00000
  O4 O 0.57406 0.48678 0.25296 1.00000
  O5 O 0.78341 0.72353 0.96123 1.00000
  O6 O 0.71159 0.22670 0.53873 1.00000
  O7 O 0.22877 0.28821 0.46088 1.00000
  O8 O 0.26833 0.78936 0.03895 1.00000
  O9 O 0.21659 0.27647 0.03877 1.00000
  O10 O 0.28841 0.77330 0.46127 1.00000
  O11 O 0.77123 0.71179 0.53912 1.00000
  O12 O 0.73167 0.21064 0.96105 1.00000

获取直接链接