Sm2(Al3Fe)3

Alexandria ALEX

Alex-ID: agm005630751 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sm2(Al3Fe)3

Alex-ID

agm005630751

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

462.56

Å³

晶胞参数 a

7.4872

晶胞参数 b

7.4872

晶胞参数 c

10.5038

α 角

89.81

β 角

110.67

γ 角

120.62

组成

元素组成（原子分数）

组成信息

化学式

Sm2(Al3Fe)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0417

eV/atom

形成能

-0.3960

eV/atom

校正后总能量

-148.1770

原始总能量

-148.1770

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

24.2107

总磁矩

-0.7217

μB

其他信息

原型 ID

A2B3C9_16_spg15

分解产物

SmAl4Fe Sm(Al2Fe)4 SmAl2

计算时间

2023-06-13 22:20:35.291807

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: agm005630751).

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 agm005630751
data_agm005630751
_cell_length_a     7.48721
_cell_length_b     7.48721
_cell_length_c     10.50379
_cell_angle_alpha  89.81404
_cell_angle_beta   110.66935
_cell_angle_gamma  120.62163
_cell_volume       462.55996
_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 0.33856 0.24765 0.75122 1.00000
  Sm2 Sm 0.66144 0.75235 0.24878 1.00000
  Sm3 Sm 0.99643 0.58734 0.74878 1.00000
  Sm4 Sm 0.00357 0.41266 0.25122 1.00000
  Al1 Al 0.45711 0.91837 0.74774 1.00000
  Al2 Al 0.54289 0.08163 0.25226 1.00000
  Al3 Al 0.67063 0.70936 0.75226 1.00000
  Al4 Al 0.32937 0.29064 0.24774 1.00000
  Al5 Al 0.45533 0.64540 0.93093 1.00000
  Al6 Al 0.54467 0.35460 0.06907 1.00000
  Al7 Al 0.21447 0.52440 0.56907 1.00000
  Al8 Al 0.78553 0.47560 0.43093 1.00000
  Al9 Al 0.88534 0.13534 0.75000 1.00000
  Al10 Al 0.11466 0.86466 0.25000 1.00000
  Al11 Al 0.13634 0.98762 0.95606 1.00000
  Al12 Al 0.86366 0.01238 0.04394 1.00000
  Al13 Al 0.53156 0.18028 0.54394 1.00000
  Al14 Al 0.46844 0.81972 0.45606 1.00000
  Al15 Al 0.87309 0.85786 0.56463 1.00000
  Al16 Al 0.12691 0.14214 0.43537 1.00000
  Al17 Al 0.79323 0.30845 0.93537 1.00000
  Al18 Al 0.20677 0.69155 0.06463 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.84177 0.17151 0.49836 1.00000
  Fe4 Fe 0.15823 0.82849 0.50164 1.00000
  Fe5 Fe 0.17315 0.34341 0.00164 1.00000
  Fe6 Fe 0.82685 0.65659 0.99836 1.00000

获取直接链接