Pr2(NiIr)5

Alexandria ALEX

Alex-ID: agm005658396 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Pr2(NiIr)5

Alex-ID

agm005658396

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

192.53

Å³

晶胞参数 a

4.0674

晶胞参数 b

5.2746

晶胞参数 c

8.9742

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

Pr2(NiIr)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3862

eV/atom

校正后总能量

-87.4264

原始总能量

-87.4264

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.1121

总磁矩

0.0003

μB

其他信息

原型 ID

A2B5C5_54_spg47

分解产物

Pr2(NiIr)5

计算时间

2023-06-19 04:21:27.728499

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: agm005658396).

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 agm005658396
data_agm005658396
_cell_length_a     4.06740
_cell_length_b     5.27463
_cell_length_c     8.97415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.53167
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.33170 1.00000
  Ni2 Ni 0.00000 0.00000 0.84313 1.00000
  Ni3 Ni 0.00000 0.00000 0.15687 1.00000
  Ni4 Ni 0.00000 0.50000 0.66830 1.00000
  Ni5 Ni 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.75354 0.24665 1.00000
  Ir3 Ir 0.50000 0.24646 0.75335 1.00000
  Ir4 Ir 0.50000 0.24646 0.24665 1.00000
  Ir5 Ir 0.50000 0.75354 0.75335 1.00000

获取直接链接