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SmBe4IrRh2

Alexandria ALEX

Alex-ID: agm004806038 · 空间群: R-3m (#166)

基础信息

化学式
SmBe4IrRh2
Alex-ID
agm004806038
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
108.63
ų
晶胞参数 a
3.9047
Å
晶胞参数 b
3.9047
Å
晶胞参数 c
8.5302
Å
α 角
76.77
°
β 角
76.77
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmBe4IrRh2
Sm
1.00 · 12.5%
Be
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1213
eV/atom
形成能
-0.4991
eV/atom
校正后总能量
-47.1848
eV
原始总能量
-47.1848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0955
eV
费米能级态密度
4.3550
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Be2Rh Sm3Be2Rh5 Sm5Ir3 Be2Ir

计算时间

2022-07-17 22:44:23.480662

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: agm004806038).

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 agm004806038
data_agm004806038
_cell_length_a     3.90466
_cell_length_b     3.90466
_cell_length_c     8.53023
_cell_angle_alpha  76.76935
_cell_angle_beta   76.76935
_cell_angle_gamma  60.00000
_cell_volume       108.62632
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.41128 0.41128 0.76617 1.00000
  Be2 Be 0.86632 0.86632 0.40103 1.00000
  Be3 Be 0.13368 0.13368 0.59897 1.00000
  Be4 Be 0.58872 0.58872 0.23383 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75979 0.75979 0.72062 1.00000
  Rh2 Rh 0.24021 0.24021 0.27938 1.00000
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