Sm(Ga2Cu)4

Alexandria ALEX

Alex-ID: agm003671985 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sm(Ga2Cu)4

Alex-ID

agm003671985

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

208.74

Å³

晶胞参数 a

5.3062

晶胞参数 b

6.8101

晶胞参数 c

6.8101

α 角

81.27

β 角

67.07

γ 角

67.07

组成

元素组成（原子分数）

组成信息

化学式

Sm(Ga2Cu)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0341

eV/atom

形成能

-0.2077

eV/atom

校正后总能量

-48.2973

原始总能量

-48.2973

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.6403

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

SmGa3Cu Ga2Cu Sm(GaCu)6

计算时间

2022-04-20 21:17:01.125552

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: agm003671985).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003671985
data_agm003671985
_cell_length_a     5.30618
_cell_length_b     6.81012
_cell_length_c     6.81012
_cell_angle_alpha  81.27030
_cell_angle_beta   67.07159
_cell_angle_gamma  67.07159
_cell_volume       208.73911
_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
  Ga1 Ga 1.00000 0.34750 0.65250 1.00000
  Ga2 Ga 0.00000 0.65250 0.34750 1.00000
  Ga3 Ga 0.34750 0.65250 0.65250 1.00000
  Ga4 Ga 0.65250 0.34750 0.34750 1.00000
  Ga5 Ga 0.50000 0.78389 0.21611 1.00000
  Ga6 Ga 0.50000 0.21611 0.78389 1.00000
  Ga7 Ga 0.28389 0.21611 0.21611 1.00000
  Ga8 Ga 0.71611 0.78389 0.78389 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000

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