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Pr2Nd2DyRh2

Alexandria ALEX

Alex-ID: agm017331600 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Nd2DyRh2
Alex-ID
agm017331600
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
198.84
ų
晶胞参数 a
6.4470
Å
晶胞参数 b
6.4470
Å
晶胞参数 c
8.7810
Å
α 角
71.86
°
β 角
108.14
°
γ 角
144.80
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd2DyRh2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
-0.4681
eV/atom
校正后总能量
-41.6962
eV
原始总能量
-41.6962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.6465
总磁矩
-0.0007
μB

其他信息

原型 ID

AB2C2D2_15_spg12

分解产物

PrNd2Rh Pr3Rh Nd5Rh2 Dy5Rh3

计算时间

2025-04-19 03:55:34

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: agm017331600).

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 agm017331600
data_agm017331600
_cell_length_a     6.44704
_cell_length_b     6.44704
_cell_length_c     8.78097
_cell_angle_alpha  71.86127
_cell_angle_beta   108.13873
_cell_angle_gamma  144.80207
_cell_volume       198.83606
_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 0.87877 0.12123 0.07700 1.00000
  Pr2 Pr 0.12123 0.87877 0.92300 1.00000
  Nd1 Nd 0.66724 0.33276 0.30983 1.00000
  Nd2 Nd 0.33276 0.66724 0.69017 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.34091 0.65909 0.31797 1.00000
  Rh2 Rh 0.65909 0.34091 0.68203 1.00000
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