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Sm2PbAu6

Alexandria ALEX

Alex-ID: agm003506901 · 空间群: P-3m1 (#164)

基础信息

化学式
Sm2PbAu6
Alex-ID
agm003506901
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
206.53
ų
晶胞参数 a
5.3935
Å
晶胞参数 b
6.6499
Å
晶胞参数 c
6.6499
Å
α 角
59.99
°
β 角
90.02
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2PbAu6
Sm
2.00 · 22.2%
Pb
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0953
eV/atom
形成能
-0.5163
eV/atom
校正后总能量
-37.4667
eV
原始总能量
-37.4667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1139
eV
费米能级态密度
1.6969
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_687_spg164

分解产物

SmAu3 Pb

计算时间

2022-04-25 14:57:32.085091

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: agm003506901).

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 agm003506901
data_agm003506901
_cell_length_a     5.39352
_cell_length_b     6.64995
_cell_length_c     6.64995
_cell_angle_alpha  59.98887
_cell_angle_beta   90.02224
_cell_angle_gamma  90.02224
_cell_volume       206.53366
_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 0.82936 0.66655 0.66655 1.00000
  Sm2 Sm 0.17064 0.33345 0.33345 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33171 0.38281 0.80856 1.00000
  Au2 Au 0.32937 0.80826 0.80826 1.00000
  Au3 Au 0.33171 0.80856 0.38281 1.00000
  Au4 Au 0.66829 0.61719 0.19144 1.00000
  Au5 Au 0.67063 0.19174 0.19174 1.00000
  Au6 Au 0.66829 0.19144 0.61719 1.00000
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