Sm2Cu3Ge4Pt

Alexandria ALEX

Alex-ID: agm036820587 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

Sm2Cu3Ge4Pt

Alex-ID

agm036820587

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

180.64

Å³

晶胞参数 a

4.1773

晶胞参数 b

4.1773

晶胞参数 c

10.3521

α 角

90.00

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

Sm2Cu3Ge4Pt

2.00 · 20.0%

3.00 · 30.0%

4.00 · 40.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0230

eV/atom

形成能

-0.5882

eV/atom

校正后总能量

-52.3660

原始总能量

-52.3660

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7957

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_122_spg99

分解产物

Sm3(Ge3Pt2)2 Sm(CuGe)2 Cu

计算时间

2025-03-01 01:04:58

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: agm036820587).

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 agm036820587
data_agm036820587
_cell_length_a     4.17729
_cell_length_b     4.17729
_cell_length_c     10.35207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.64094
_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 0.50000 0.50000 0.24788 1.00000
  Sm2 Sm 0.00000 0.00000 0.76345 1.00000
  Cu1 Cu 0.00000 0.00000 0.36198 1.00000
  Cu2 Cu 0.50000 0.00000 0.00294 1.00000
  Cu3 Cu 0.00000 0.50000 0.00294 1.00000
  Ge1 Ge 0.50000 0.50000 0.87136 1.00000
  Ge2 Ge 0.00000 0.00000 0.13121 1.00000
  Ge3 Ge 0.50000 0.00000 0.49331 1.00000
  Ge4 Ge 0.00000 0.50000 0.49331 1.00000
  Pt1 Pt 0.50000 0.50000 0.63174 1.00000

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