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Sm2Ga2Co2C

Alexandria ALEX

Alex-ID: agm004545367 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Ga2Co2C
Alex-ID
agm004545367
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
121.11
ų
晶胞参数 a
4.0539
Å
晶胞参数 b
5.8310
Å
晶胞参数 c
5.9231
Å
α 角
73.37
°
β 角
69.99
°
γ 角
69.66
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ga2Co2C
Sm
2.00 · 28.6%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4780
eV/atom
校正后总能量
-42.3229
eV
原始总能量
-42.3229
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
3.5392
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D2_14_spg12

分解产物

Sm2Ga2Co2C

计算时间

2022-06-22 00:43:23.450515

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: agm004545367).

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 agm004545367
data_agm004545367
_cell_length_a     4.05393
_cell_length_b     5.83100
_cell_length_c     5.92311
_cell_angle_alpha  73.37373
_cell_angle_beta   69.98824
_cell_angle_gamma  69.65825
_cell_volume       121.11391
_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 0.55378 0.18024 0.71220 1.00000
  Sm2 Sm 0.44622 0.81976 0.28780 1.00000
  Ga1 Ga 0.16662 0.38673 0.28004 1.00000
  Ga2 Ga 0.83338 0.61327 0.71996 1.00000
  Co1 Co 0.19179 0.70530 0.91112 1.00000
  Co2 Co 0.80821 0.29470 0.08888 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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