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Sm5Bi4Rh

Alexandria ALEX

Alex-ID: agm003660894 · 空间群: I4 (#79)

基础信息

化学式
Sm5Bi4Rh
Alex-ID
agm003660894
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
318.75
ų
晶胞参数 a
6.4102
Å
晶胞参数 b
7.7459
Å
晶胞参数 c
7.7459
Å
α 角
80.14
°
β 角
65.56
°
γ 角
65.56
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5Bi4Rh
Sm
5.00 · 50.0%
Bi
4.00 · 40.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.7630
eV/atom
校正后总能量
-54.1226
eV
原始总能量
-54.1226
eV

电子结构

间接带隙
0.0739
eV
直接带隙
0.0940
eV
费米能级态密度
0.5640
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

SmBi SmRh

计算时间

2022-04-07 22:19:57.721450

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: agm003660894).

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 agm003660894
data_agm003660894
_cell_length_a     6.41016
_cell_length_b     7.74589
_cell_length_c     7.74589
_cell_angle_alpha  80.14169
_cell_angle_beta   65.55761
_cell_angle_gamma  65.55761
_cell_volume       318.75293
_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 0.91980 0.37678 0.81522 1.00000
  Sm2 Sm 0.29658 0.81522 0.62322 1.00000
  Sm3 Sm 0.73502 0.18478 0.37678 1.00000
  Sm4 Sm 0.11180 0.62322 0.18478 1.00000
  Sm5 Sm 0.40732 1.00000 0.00000 1.00000
  Bi1 Bi 0.42513 0.39113 0.79152 1.00000
  Bi2 Bi 0.81626 0.79152 0.60887 1.00000
  Bi3 Bi 0.21664 0.20848 0.39113 1.00000
  Bi4 Bi 0.60777 0.60887 0.20848 1.00000
  Rh1 Rh 0.97397 0.00000 0.00000 1.00000
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