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Sm6Ga2C

Alexandria ALEX

Alex-ID: agm003489709 · 空间群: P2_1/c (#14)

基础信息

化学式
Sm6Ga2C
Alex-ID
agm003489709
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
495.03
ų
晶胞参数 a
6.4887
Å
晶胞参数 b
8.3367
Å
晶胞参数 c
9.1987
Å
α 角
90.00
°
β 角
95.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6Ga2C
Sm
12.00 · 66.7%
Ga
4.00 · 22.2%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-0.2979
eV/atom
校正后总能量
-92.6092
eV
原始总能量
-92.6092
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
18.4819
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C6_807_spg14

分解产物

Sm3Ga2 Sm Sm2C

计算时间

2022-02-23 17:22:15.874088

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: agm003489709).

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 agm003489709
data_agm003489709
_cell_length_a     6.48871
_cell_length_b     8.33672
_cell_length_c     9.19865
_cell_angle_alpha  90.00000
_cell_angle_beta   95.81841
_cell_angle_gamma  90.00000
_cell_volume       495.03381
_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 0.88734 0.96010 0.23802 1.00000
  Sm2 Sm 0.87485 0.71883 0.55863 1.00000
  Sm3 Sm 0.82742 0.64312 0.95006 1.00000
  Sm4 Sm 0.67258 0.14312 0.54994 1.00000
  Sm5 Sm 0.62515 0.21883 0.94137 1.00000
  Sm6 Sm 0.61266 0.46010 0.26198 1.00000
  Sm7 Sm 0.11266 0.03990 0.76198 1.00000
  Sm8 Sm 0.12515 0.28117 0.44137 1.00000
  Sm9 Sm 0.17258 0.35688 0.04994 1.00000
  Sm10 Sm 0.32742 0.85688 0.45006 1.00000
  Sm11 Sm 0.37485 0.78117 0.05863 1.00000
  Sm12 Sm 0.38734 0.53990 0.73802 1.00000
  Ga1 Ga 0.92642 0.38763 0.72989 1.00000
  Ga2 Ga 0.57358 0.88763 0.77011 1.00000
  Ga3 Ga 0.42642 0.11237 0.22989 1.00000
  Ga4 Ga 0.07358 0.61237 0.27011 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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