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SmCdRh

Alexandria ALEX

Alex-ID: agm017694166 · 空间群: Cmcm (#63)

基础信息

化学式
SmCdRh
Alex-ID
agm017694166
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
131.69
ų
晶胞参数 a
5.5273
Å
晶胞参数 b
5.5273
Å
晶胞参数 c
5.8701
Å
α 角
90.00
°
β 角
90.00
°
γ 角
132.75
°

组成

元素组成(原子分数)
组成信息
化学式
SmCdRh
Sm
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.5571
eV/atom
校正后总能量
-29.3396
eV
原始总能量
-29.3396
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0551
eV
费米能级态密度
2.9307
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1_spg63

分解产物

SmCdRh

计算时间

2025-04-16 04:02:22

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: agm017694166).

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 agm017694166
data_agm017694166
_cell_length_a     5.52732
_cell_length_b     5.52732
_cell_length_c     5.87011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.74919
_cell_volume       131.69442
_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
  Sm1 Sm 0.70290 0.29710 0.75000 1.00000
  Sm2 Sm 0.29710 0.70290 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.39644 0.60356 0.75000 1.00000
  Rh2 Rh 0.60356 0.39644 0.25000 1.00000
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