Pr4Ni(RhO4)3

Alexandria ALEX

Alex-ID: agm045989879 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr4Ni(RhO4)3

Alex-ID

agm045989879

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

251.74

Å³

晶胞参数 a

5.4660

晶胞参数 b

5.8530

晶胞参数 c

7.8688

α 角

90.09

β 角

90.03

γ 角

89.66

组成

元素组成（原子分数）

组成信息

化学式

Pr4Ni(RhO4)3

4.00 · 20.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4651

eV/atom

校正后总能量

-155.7739

原始总能量

-145.1824

电子结构

间接带隙

0.0000

直接带隙

0.0174

费米能级态密度

14.0896

总磁矩

1.1696

μB

其他信息

原型 ID

AB3C4D12_35_spg1

分解产物

Pr4Ni(RhO4)3

计算时间

2024-11-10 14:45:07.294844

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: agm045989879).

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 agm045989879
data_agm045989879
_cell_length_a     5.46603
_cell_length_b     5.85297
_cell_length_c     7.86884
_cell_angle_alpha  90.09333
_cell_angle_beta   90.02969
_cell_angle_gamma  89.65906
_cell_volume       251.73925
_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 0.47640 0.42633 0.24207 1.00000
  Pr2 Pr 0.01787 0.93274 0.24287 1.00000
  Pr3 Pr 0.52360 0.57367 0.75793 1.00000
  Pr4 Pr 0.98213 0.06726 0.75713 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.18862 0.19980 0.04816 1.00000
  O2 O 0.30823 0.69984 0.44424 1.00000
  O3 O 0.80911 0.80108 0.55533 1.00000
  O4 O 0.69422 0.30330 0.95337 1.00000
  O5 O 0.81138 0.80020 0.95184 1.00000
  O6 O 0.69177 0.30016 0.55576 1.00000
  O7 O 0.19089 0.19892 0.44467 1.00000
  O8 O 0.30578 0.69670 0.04663 1.00000
  O9 O 0.59925 0.03041 0.25051 1.00000
  O10 O 0.89425 0.53291 0.25003 1.00000
  O11 O 0.40075 0.96959 0.74949 1.00000
  O12 O 0.10575 0.46709 0.74997 1.00000

获取直接链接