导航

HEAS Data Platform · 材料科学计算数据库

Sm2U2Rh5

Alexandria ALEX

Alex-ID: agm009463562 · 空间群: C2/m (#12)

基础信息

化学式
Sm2U2Rh5
Alex-ID
agm009463562
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
182.22
ų
晶胞参数 a
5.5215
Å
晶胞参数 b
5.5215
Å
晶胞参数 c
7.6278
Å
α 角
65.38
°
β 角
65.38
°
γ 角
64.14
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2U2Rh5
Sm
2.00 · 22.2%
U
2.00 · 22.2%
Rh
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0833
eV/atom
形成能
-0.6008
eV/atom
校正后总能量
-74.1876
eV
原始总能量
-74.1876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
12.5592
总磁矩
2.2138
μB

其他信息

原型 ID

A2B2C5_616_spg2

分解产物

Sm5URh6 URh URh3

计算时间

2024-03-18 02:53:49.172813

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: agm009463562).

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 agm009463562
data_agm009463562
_cell_length_a     5.52148
_cell_length_b     5.52148
_cell_length_c     7.62779
_cell_angle_alpha  65.37769
_cell_angle_beta   65.37769
_cell_angle_gamma  64.13809
_cell_volume       182.21806
_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 0.69445 0.69445 0.39848 1.00000
  Sm2 Sm 0.30555 0.30555 0.60152 1.00000
  U1 U 0.27050 0.27050 0.13788 1.00000
  U2 U 0.72950 0.72950 0.86212 1.00000
  Rh1 Rh 0.23250 0.73644 0.82699 1.00000
  Rh2 Rh 0.76750 0.26356 0.17301 1.00000
  Rh3 Rh 0.73644 0.23250 0.82699 1.00000
  Rh4 Rh 0.26356 0.76750 0.17301 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
获取直接链接