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SmGa

Alexandria ALEX

Alex-ID: agm010147804 · 空间群: I4_1/amd (#141)

基础信息

化学式
SmGa
Alex-ID
agm010147804
元素数
2
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
204.36
ų
晶胞参数 a
11.4888
Å
晶胞参数 b
11.4888
Å
晶胞参数 c
11.4888
Å
α 角
158.46
°
β 角
158.46
°
γ 角
30.65
°

组成

元素组成(原子分数)
组成信息
化学式
SmGa
Sm
4.00 · 50.0%
Ga
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.5964
eV/atom
校正后总能量
-35.7828
eV
原始总能量
-35.7828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
7.6722
总磁矩
1.0260
μB

其他信息

原型 ID

AB_1626_spg2

分解产物

SmGa

计算时间

2024-12-18 06:45:03

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: agm010147804).

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 agm010147804
data_agm010147804
_cell_length_a     11.48883
_cell_length_b     11.48883
_cell_length_c     11.48883
_cell_angle_alpha  158.45582
_cell_angle_beta   158.45582
_cell_angle_gamma  30.65316
_cell_volume       204.35802
_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 0.94548 0.44548 0.50000 1.00000
  Sm2 Sm 0.19548 0.19548 0.00000 1.00000
  Sm3 Sm 0.80452 0.80452 0.00000 1.00000
  Sm4 Sm 0.55452 0.05452 0.50000 1.00000
  Ga1 Ga 0.08860 0.58860 0.50000 1.00000
  Ga2 Ga 0.33860 0.33860 0.00000 1.00000
  Ga3 Ga 0.66140 0.66140 0.00000 1.00000
  Ga4 Ga 0.41140 0.91140 0.50000 1.00000
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