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Sm(IrRh)2

Alexandria ALEX

Alex-ID: agm003396830 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Sm(IrRh)2
Alex-ID
agm003396830
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
184.62
ų
晶胞参数 a
4.0371
Å
晶胞参数 b
4.0371
Å
晶胞参数 c
11.6816
Å
α 角
99.95
°
β 角
99.95
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm(IrRh)2
Sm
2.00 · 20.0%
Ir
4.00 · 40.0%
Rh
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2747
eV/atom
形成能
-0.1806
eV/atom
校正后总能量
-76.1024
eV
原始总能量
-76.1024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1524
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2_1386_spg139

分解产物

Sm3Ir7Rh2 IrRh6 SmRh3

计算时间

2022-02-11 19:35:32.893410

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: agm003396830).

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 agm003396830
data_agm003396830
_cell_length_a     4.03713
_cell_length_b     4.03713
_cell_length_c     11.68159
_cell_angle_alpha  99.95058
_cell_angle_beta   99.95058
_cell_angle_gamma  90.00000
_cell_volume       184.61877
_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 0.62069 0.62069 0.24138 1.00000
  Sm2 Sm 0.37931 0.37931 0.75862 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.92695 0.92695 0.85391 1.00000
  Ir3 Ir 0.07305 0.07305 0.14609 1.00000
  Ir4 Ir 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.17783 0.17783 0.35566 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.82217 0.82217 0.64434 1.00000
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