Pr3NiI3

Alexandria ALEX

Alex-ID: agm044376602 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Pr3NiI3

Alex-ID

agm044376602

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

970.39

Å³

晶胞参数 a

10.8025

晶胞参数 b

10.8025

晶胞参数 c

10.8025

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Pr3NiI3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-0.9659

eV/atom

校正后总能量

-126.1900

原始总能量

-126.1900

电子结构

间接带隙

0.0542

直接带隙

0.0542

费米能级态密度

22.1414

总磁矩

0.0028

μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

Pr4NiI5 Pr2Ni2I Pr

计算时间

2024-12-22 12:52:44

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: agm044376602).

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 agm044376602
data_agm044376602
_cell_length_a     10.80247
_cell_length_b     10.80247
_cell_length_c     10.80247
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       970.39309
_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 0.47822 0.22822 0.45645 1.00000
  Pr2 Pr 0.22822 0.27178 0.75000 1.00000
  Pr3 Pr 0.02178 0.47822 0.75000 1.00000
  Pr4 Pr 0.45645 0.47822 0.22822 1.00000
  Pr5 Pr 0.75000 0.22822 0.27178 1.00000
  Pr6 Pr 0.27178 0.02178 0.04355 1.00000
  Pr7 Pr 0.04355 0.27178 0.02178 1.00000
  Pr8 Pr 0.75000 0.02178 0.47822 1.00000
  Pr9 Pr 0.22822 0.45645 0.47822 1.00000
  Pr10 Pr 0.47822 0.75000 0.02178 1.00000
  Pr11 Pr 0.02178 0.04355 0.27178 1.00000
  Pr12 Pr 0.27178 0.75000 0.22822 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.25000 0.50000 1.00000
  Ni3 Ni 0.25000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.25000 1.00000
  I1 I 0.75973 0.74027 0.25000 1.00000
  I2 I 0.50973 0.75973 0.51946 1.00000
  I3 I 0.74027 0.99027 0.98054 1.00000
  I4 I 0.25000 0.75973 0.74027 1.00000
  I5 I 0.98054 0.74027 0.99027 1.00000
  I6 I 0.99027 0.50973 0.25000 1.00000
  I7 I 0.51946 0.50973 0.75973 1.00000
  I8 I 0.25000 0.99027 0.50973 1.00000
  I9 I 0.74027 0.25000 0.75973 1.00000
  I10 I 0.99027 0.98054 0.74027 1.00000
  I11 I 0.50973 0.25000 0.99027 1.00000
  I12 I 0.75973 0.51946 0.50973 1.00000

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