Sm(GaCu2)3

Alexandria ALEX

Alex-ID: agm005999873 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sm(GaCu2)3

Alex-ID

agm005999873

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

304.71

Å³

晶胞参数 a

6.5696

晶胞参数 b

6.5110

晶胞参数 c

7.5190

α 角

108.66

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

Sm(GaCu2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1099

eV/atom

形成能

-0.1433

eV/atom

校正后总能量

-80.4076

原始总能量

-80.4076

电子结构

间接带隙

0.0000

直接带隙

0.0879

费米能级态密度

7.8736

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_1068_spg14

分解产物

Sm2Ga5Cu3 Sm(GaCu)6 Cu

计算时间

2023-09-14 23:16:39

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: agm005999873).

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 agm005999873
data_agm005999873
_cell_length_a     6.56963
_cell_length_b     6.51100
_cell_length_c     7.51895
_cell_angle_alpha  108.66222
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.71177
_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 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.84519 0.82514 0.57982 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.15481 0.17486 0.42018 1.00000
  Ga4 Ga 0.65481 0.32514 0.07982 1.00000
  Ga5 Ga 0.00000 0.50000 0.00000 1.00000
  Ga6 Ga 0.34519 0.67486 0.92018 1.00000
  Cu1 Cu 0.20590 0.86121 0.62720 1.00000
  Cu2 Cu 0.03104 0.52402 0.67163 1.00000
  Cu3 Cu 0.28873 0.26788 0.76605 1.00000
  Cu4 Cu 0.71127 0.73212 0.23395 1.00000
  Cu5 Cu 0.96896 0.47598 0.32837 1.00000
  Cu6 Cu 0.79410 0.13879 0.37280 1.00000
  Cu7 Cu 0.29410 0.36121 0.12720 1.00000
  Cu8 Cu 0.46896 0.02402 0.17163 1.00000
  Cu9 Cu 0.21127 0.76788 0.26605 1.00000
  Cu10 Cu 0.78873 0.23212 0.73395 1.00000
  Cu11 Cu 0.53104 0.97598 0.82837 1.00000
  Cu12 Cu 0.70590 0.63879 0.87280 1.00000

获取直接链接