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Pr2Sm2ThRh2

Alexandria ALEX

Alex-ID: agm017198627 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Sm2ThRh2
Alex-ID
agm017198627
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
196.30
ų
晶胞参数 a
6.6096
Å
晶胞参数 b
6.6096
Å
晶胞参数 c
9.1510
Å
α 角
62.97
°
β 角
117.03
°
γ 角
146.08
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm2ThRh2
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-0.5119
eV/atom
校正后总能量
-44.7234
eV
原始总能量
-44.7234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0798
eV
费米能级态密度
8.3337
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_67_spg12

分解产物

Pr3Rh Sm7Rh3 Pr ThRh

计算时间

2025-05-28 00:04:30

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: agm017198627).

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 agm017198627
data_agm017198627
_cell_length_a     6.60964
_cell_length_b     6.60964
_cell_length_c     9.15105
_cell_angle_alpha  62.96932
_cell_angle_beta   117.03068
_cell_angle_gamma  146.08112
_cell_volume       196.29803
_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 0.34364 0.65636 0.18748 1.00000
  Pr2 Pr 0.65636 0.34364 0.81252 1.00000
  Sm1 Sm 0.12073 0.87927 0.44730 1.00000
  Sm2 Sm 0.87927 0.12073 0.55270 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.65141 0.34859 0.22573 1.00000
  Rh2 Rh 0.34859 0.65141 0.77427 1.00000
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