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SmGa2Ag3

Alexandria ALEX

Alex-ID: agm003426041 · 空间群: C2/m (#12)

基础信息

化学式
SmGa2Ag3
Alex-ID
agm003426041
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
242.66
ų
晶胞参数 a
4.3071
Å
晶胞参数 b
8.5762
Å
晶胞参数 c
7.6791
Å
α 角
116.93
°
β 角
90.00
°
γ 角
104.54
°

组成

元素组成(原子分数)
组成信息
化学式
SmGa2Ag3
Sm
2.00 · 16.7%
Ga
4.00 · 33.3%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0726
eV/atom
形成能
-0.2729
eV/atom
校正后总能量
-41.9468
eV
原始总能量
-41.9468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
6.6448
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_851_spg12

分解产物

SmGa2Ag Ag

计算时间

2022-02-13 02:55:34.143486

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: agm003426041).

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 agm003426041
data_agm003426041
_cell_length_a     4.30707
_cell_length_b     8.57617
_cell_length_c     7.67913
_cell_angle_alpha  116.93007
_cell_angle_beta   90.00000
_cell_angle_gamma  104.54302
_cell_volume       242.65586
_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 0.85736 0.71472 0.93408 1.00000
  Sm2 Sm 0.14264 0.28528 0.06592 1.00000
  Ga1 Ga 0.48391 0.96781 0.82920 1.00000
  Ga2 Ga 0.51609 0.03219 0.17080 1.00000
  Ga3 Ga 0.79239 0.58479 0.27006 1.00000
  Ga4 Ga 0.20761 0.41521 0.72994 1.00000
  Ag1 Ag 0.31353 0.62706 0.55277 1.00000
  Ag2 Ag 0.95495 0.90989 0.61622 1.00000
  Ag3 Ag 0.60494 0.20987 0.70187 1.00000
  Ag4 Ag 0.39506 0.79013 0.29813 1.00000
  Ag5 Ag 0.04505 0.09011 0.38378 1.00000
  Ag6 Ag 0.68647 0.37294 0.44723 1.00000
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