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Sm2Be3GaCu12

Alexandria ALEX

Alex-ID: agm004500313 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm2Be3GaCu12
Alex-ID
agm004500313
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
289.61
ų
晶胞参数 a
7.3302
Å
晶胞参数 b
7.3302
Å
晶胞参数 c
7.3302
Å
α 角
61.78
°
β 角
61.78
°
γ 角
61.78
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2Be3GaCu12
Sm
2.00 · 11.1%
Be
3.00 · 16.7%
Ga
1.00 · 5.6%
Cu
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.4830
eV/atom
形成能
0.3276
eV/atom
校正后总能量
-67.6777
eV
原始总能量
-67.6776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6611
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Be2Cu SmCu5 SmGaCu4 Cu

计算时间

2022-06-19 00:16:24.172518

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: agm004500313).

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 agm004500313
data_agm004500313
_cell_length_a     7.33015
_cell_length_b     7.33015
_cell_length_c     7.33015
_cell_angle_alpha  61.78096
_cell_angle_beta   61.78096
_cell_angle_gamma  61.78096
_cell_volume       289.61082
_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 0.60385 0.60385 0.60385 1.00000
  Sm2 Sm 0.39615 0.39615 0.39615 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33665 0.33665 0.90048 1.00000
  Cu2 Cu 0.87450 0.87450 0.39118 1.00000
  Cu3 Cu 0.39118 0.87450 0.87450 1.00000
  Cu4 Cu 0.90048 0.33665 0.33665 1.00000
  Cu5 Cu 0.87450 0.39118 0.87450 1.00000
  Cu6 Cu 0.33665 0.90048 0.33665 1.00000
  Cu7 Cu 0.66335 0.66335 0.09952 1.00000
  Cu8 Cu 0.12550 0.12550 0.60882 1.00000
  Cu9 Cu 0.60882 0.12550 0.12550 1.00000
  Cu10 Cu 0.09952 0.66335 0.66335 1.00000
  Cu11 Cu 0.12550 0.60882 0.12550 1.00000
  Cu12 Cu 0.66335 0.09952 0.66335 1.00000
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