Sm(GaFe)6

Alexandria ALEX

Alex-ID: agm005233287 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Sm(GaFe)6

Alex-ID

agm005233287

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

186.81

Å³

晶胞参数 a

6.5892

晶胞参数 b

6.5892

晶胞参数 c

6.5892

α 角

135.03

β 角

99.16

γ 角

97.67

组成

元素组成（原子分数）

组成信息

化学式

Sm(GaFe)6

1.00 · 7.7%

6.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2958

eV/atom

校正后总能量

-77.5209

原始总能量

-77.5209

电子结构

间接带隙

0.0000

直接带隙

0.0060

费米能级态密度

7.6478

总磁矩

11.0571

μB

其他信息

原型 ID

AB6C6_7_spg71

分解产物

Sm(GaFe)6

计算时间

2023-05-06 13:22:14.091258

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: agm005233287).

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 agm005233287
data_agm005233287
_cell_length_a     6.58922
_cell_length_b     6.58922
_cell_length_c     6.58922
_cell_angle_alpha  135.02593
_cell_angle_beta   99.15568
_cell_angle_gamma  97.66933
_cell_volume       186.80874
_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 0.33520 0.00000 0.33520 1.00000
  Ga2 Ga 0.66480 0.00000 0.66480 1.00000
  Ga3 Ga 0.34561 0.34561 0.00000 1.00000
  Ga4 Ga 0.65439 0.65439 0.00000 1.00000
  Ga5 Ga 0.81242 0.31242 0.50000 1.00000
  Ga6 Ga 0.18758 0.68758 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.75678 0.50000 0.25678 1.00000
  Fe6 Fe 0.24322 0.50000 0.74322 1.00000

获取直接链接