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Pr2RhI

Alexandria ALEX

Alex-ID: agm013552876 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Pr2RhI
Alex-ID
agm013552876
元素数
3
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
250.86
ų
晶胞参数 a
4.2002
Å
晶胞参数 b
4.2002
Å
晶胞参数 c
16.4189
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2RhI
Pr
4.00 · 50.0%
Rh
2.00 · 25.0%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9407
eV/atom
校正后总能量
-44.4644
eV
原始总能量
-44.4644
eV

电子结构

间接带隙
0.0932
eV
直接带隙
0.3596
eV
费米能级态密度
1.6146
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_78_spg194

分解产物

Pr2RhI

计算时间

2024-11-02 22:11:39.823060

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: agm013552876).

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 agm013552876
data_agm013552876
_cell_length_a     4.20025
_cell_length_b     4.20025
_cell_length_c     16.41889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.85581
_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 0.33333 0.66667 0.40655 1.00000
  Pr2 Pr 0.66667 0.33333 0.90655 1.00000
  Pr3 Pr 0.66667 0.33333 0.59345 1.00000
  Pr4 Pr 0.33333 0.66667 0.09345 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.66667 0.33333 0.25000 1.00000
  I2 I 0.33333 0.66667 0.75000 1.00000
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