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SmGa3CoAg

Alexandria ALEX

Alex-ID: agm005045239 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
SmGa3CoAg
Alex-ID
agm005045239
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
222.31
ų
晶胞参数 a
5.9094
Å
晶胞参数 b
6.0513
Å
晶胞参数 c
6.9140
Å
α 角
115.95
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmGa3CoAg
Sm
2.00 · 16.7%
Ga
6.00 · 50.0%
Co
2.00 · 16.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2300
eV/atom
形成能
-0.2063
eV/atom
校正后总能量
-50.0484
eV
原始总能量
-50.0484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
6.7257
总磁矩
0.0907
μB

其他信息

原型 ID

ABCD3_367_spg63

分解产物

Sm2(Ga3Co)3 SmGa2Ag SmGa3Co2 Ag

计算时间

2022-07-05 15:53:56.914439

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: agm005045239).

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 agm005045239
data_agm005045239
_cell_length_a     5.90940
_cell_length_b     6.05128
_cell_length_c     6.91405
_cell_angle_alpha  115.95135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.31193
_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 0.75000 0.27007 0.54014 1.00000
  Sm2 Sm 0.25000 0.72993 0.45986 1.00000
  Ga1 Ga 0.25000 0.13577 0.27154 1.00000
  Ga2 Ga 0.00000 0.28715 0.00000 1.00000
  Ga3 Ga 0.50000 0.71285 1.00000 1.00000
  Ga4 Ga 0.50000 0.28715 0.00000 1.00000
  Ga5 Ga 0.00000 0.71285 1.00000 1.00000
  Ga6 Ga 0.75000 0.86423 0.72846 1.00000
  Co1 Co 0.25000 0.93696 0.87392 1.00000
  Co2 Co 0.75000 0.06304 0.12608 1.00000
  Ag1 Ag 0.25000 0.34571 0.69142 1.00000
  Ag2 Ag 0.75000 0.65429 0.30858 1.00000
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