导航

HEAS Data Platform · 材料科学计算数据库

Sm2Ga2Fe15C2

Alexandria ALEX

Alex-ID: agm005222265 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Sm2Ga2Fe15C2
Alex-ID
agm005222265
元素数
4
位点数
21
空间群
Cm (#8)
晶系
monoclinic
体积
272.81
ų
晶胞参数 a
6.5026
Å
晶胞参数 b
6.5026
Å
晶胞参数 c
6.5884
Å
α 角
82.95
°
β 角
82.95
°
γ 角
83.09
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2Ga2Fe15C2
Sm
2.00 · 9.5%
Ga
2.00 · 9.5%
Fe
15.00 · 71.4%
C
2.00 · 9.5%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-0.0421
eV/atom
校正后总能量
-161.7787
eV
原始总能量
-161.7787
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
17.2537
总磁矩
28.7971
μB

其他信息

原型 ID

A2B2C2D15_2_spg12

分解产物

Sm(FeC)2 SmGa2 Fe

计算时间

2023-05-08 15:20:20.352369

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: agm005222265).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005222265
data_agm005222265
_cell_length_a     6.50256
_cell_length_b     6.50256
_cell_length_c     6.58842
_cell_angle_alpha  82.94806
_cell_angle_beta   82.94806
_cell_angle_gamma  83.08667
_cell_volume       272.80825
_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 0.65851 0.65851 0.67330 1.00000
  Sm2 Sm 0.34414 0.34414 0.33058 1.00000
  Ga1 Ga 0.66298 0.15932 0.66207 1.00000
  Ga2 Ga 0.15932 0.66298 0.66207 1.00000
  Fe1 Fe 0.90547 0.90547 0.91109 1.00000
  Fe2 Fe 0.09790 0.09790 0.09315 1.00000
  Fe3 Fe 0.71203 0.99733 0.28998 1.00000
  Fe4 Fe 0.00834 0.28984 0.71267 1.00000
  Fe5 Fe 0.27985 0.71882 0.00403 1.00000
  Fe6 Fe 0.99733 0.71203 0.28998 1.00000
  Fe7 Fe 0.71882 0.27985 0.00403 1.00000
  Fe8 Fe 0.28984 0.00834 0.71267 1.00000
  Fe9 Fe 0.99725 0.50182 0.00112 1.00000
  Fe10 Fe 0.50182 0.99725 0.00112 1.00000
  Fe11 Fe 0.00408 0.00408 0.49081 1.00000
  Fe12 Fe 0.33925 0.33925 0.86567 1.00000
  Fe13 Fe 0.34314 0.84874 0.33380 1.00000
  Fe14 Fe 0.84874 0.34314 0.33380 1.00000
  Fe15 Fe 0.65567 0.65567 0.14648 1.00000
  C1 C 0.48871 0.98680 0.49080 1.00000
  C2 C 0.98680 0.48871 0.49080 1.00000
获取直接链接