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PrIr3Rh2

Alexandria ALEX

Alex-ID: agm002308564 · 空间群: P6/mmm (#191)

基础信息

化学式
PrIr3Rh2
Alex-ID
agm002308564
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
106.71
ų
晶胞参数 a
4.3380
Å
晶胞参数 b
5.3296
Å
晶胞参数 c
5.3297
Å
α 角
120.00
°
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
PrIr3Rh2
Pr
1.00 · 16.7%
Ir
3.00 · 50.0%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
-0.3196
eV/atom
校正后总能量
-47.9874
eV
原始总能量
-47.9874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
5.9369
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1_spg191

分解产物

Ir2Rh5 Ir3Rh4 Pr3Ir7Rh2

计算时间

2018-09-13 09:31:21

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: agm002308564).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002308564
data_agm002308564
_cell_length_a     4.33800
_cell_length_b     5.32962
_cell_length_c     5.32965
_cell_angle_alpha  120.00166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.71061
_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 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.66667 0.33334 1.00000
  Rh2 Rh 0.00000 0.33333 0.66666 1.00000
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