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Sm4Ga12Pd

Alexandria ALEX

Alex-ID: agm006016629 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Sm4Ga12Pd
Alex-ID
agm006016629
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
332.50
ų
晶胞参数 a
7.5591
Å
晶胞参数 b
7.5591
Å
晶胞参数 c
7.5591
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4Ga12Pd
Sm
4.00 · 23.5%
Ga
12.00 · 70.6%
Pd
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6252
eV/atom
校正后总能量
-71.0679
eV
原始总能量
-71.0679
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
1.0299
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_32_spg229

分解产物

Sm4Ga12Pd

计算时间

2023-08-07 16:09:41.526727

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: agm006016629).

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 agm006016629
data_agm006016629
_cell_length_a     7.55913
_cell_length_b     7.55913
_cell_length_c     7.55913
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       332.50188
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.29657 0.29657 1.00000
  Ga2 Ga 0.00000 0.70343 0.70343 1.00000
  Ga3 Ga 0.70343 0.70343 0.00000 1.00000
  Ga4 Ga 0.29657 0.29657 0.00000 1.00000
  Ga5 Ga 0.29657 0.00000 0.29657 1.00000
  Ga6 Ga 0.70343 0.00000 0.70343 1.00000
  Ga7 Ga 0.50000 0.25000 0.75000 1.00000
  Ga8 Ga 0.50000 0.75000 0.25000 1.00000
  Ga9 Ga 0.75000 0.25000 0.50000 1.00000
  Ga10 Ga 0.25000 0.75000 0.50000 1.00000
  Ga11 Ga 0.75000 0.50000 0.25000 1.00000
  Ga12 Ga 0.25000 0.50000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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