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SmGaIr

Alexandria ALEX

Alex-ID: agm070537865 · 空间群: I4/mmm (#139)

基础信息

化学式
SmGaIr
Alex-ID
agm070537865
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
128.08
ų
晶胞参数 a
7.5911
Å
晶胞参数 b
7.5911
Å
晶胞参数 c
7.5911
Å
α 角
147.17
°
β 角
147.17
°
γ 角
47.11
°

组成

元素组成(原子分数)
组成信息
化学式
SmGaIr
Sm
2.00 · 33.3%
Ga
2.00 · 33.3%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-0.7645
eV/atom
校正后总能量
-37.8144
eV
原始总能量
-37.8144
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0308
eV
费米能级态密度
1.8504
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_532_spg69

分解产物

SmGaIr

计算时间

2025-04-16 19:46:00

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: agm070537865).

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 agm070537865
data_agm070537865
_cell_length_a     7.59107
_cell_length_b     7.59107
_cell_length_c     7.59107
_cell_angle_alpha  147.17126
_cell_angle_beta   147.17126
_cell_angle_gamma  47.11027
_cell_volume       128.07768
_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 0.14850 0.14850 0.00000 1.00000
  Sm2 Sm 0.85150 0.85150 0.00000 1.00000
  Ga1 Ga 0.39035 0.39035 0.00000 1.00000
  Ga2 Ga 0.60965 0.60965 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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