Pr5(In2Ni)2

Alexandria ALEX

Alex-ID: agm012632267 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr5(In2Ni)2

Alex-ID

agm012632267

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

577.51

Å³

晶胞参数 a

3.7697

晶胞参数 b

8.2429

晶胞参数 c

18.5856

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

Pr5(In2Ni)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-0.4530

eV/atom

校正后总能量

-103.0989

原始总能量

-103.0989

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.1698

总磁矩

0.0035

μB

其他信息

原型 ID

A2B4C5_755_spg55

分解产物

Pr11In9Ni4 Pr2InNi2

计算时间

2024-12-11 04:48:07

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: agm012632267).

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 agm012632267
data_agm012632267
_cell_length_a     3.76966
_cell_length_b     8.24294
_cell_length_c     18.58563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.51229
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.25295 0.22361 1.00000
  Pr4 Pr 0.50000 0.74705 0.77639 1.00000
  Pr5 Pr 0.50000 0.75295 0.27639 1.00000
  Pr6 Pr 0.50000 0.24705 0.72361 1.00000
  Pr7 Pr 0.50000 0.38280 0.41314 1.00000
  Pr8 Pr 0.50000 0.61720 0.58686 1.00000
  Pr9 Pr 0.50000 0.88280 0.08686 1.00000
  Pr10 Pr 0.50000 0.11720 0.91314 1.00000
  In1 In 0.00000 0.29102 0.57277 1.00000
  In2 In 0.00000 0.70898 0.42723 1.00000
  In3 In 0.00000 0.79102 0.92723 1.00000
  In4 In 0.00000 0.20898 0.07277 1.00000
  In5 In 0.00000 0.43635 0.84834 1.00000
  In6 In 0.00000 0.56365 0.15166 1.00000
  In7 In 0.00000 0.93635 0.65166 1.00000
  In8 In 0.00000 0.06365 0.34834 1.00000
  Ni1 Ni 0.00000 0.48210 0.30422 1.00000
  Ni2 Ni 0.00000 0.51790 0.69578 1.00000
  Ni3 Ni 0.00000 0.98210 0.19578 1.00000
  Ni4 Ni 0.00000 0.01790 0.80422 1.00000

获取直接链接