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Sm3Dy3OsPb2

Alexandria ALEX

Alex-ID: agm033178386 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Sm3Dy3OsPb2
Alex-ID
agm033178386
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
259.77
ų
晶胞参数 a
8.2446
Å
晶胞参数 b
8.2446
Å
晶胞参数 c
4.4129
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Dy3OsPb2
Sm
3.00 · 33.3%
Dy
3.00 · 33.3%
Os
1.00 · 11.1%
Pb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
-0.4126
eV/atom
校正后总能量
-50.3419
eV
原始总能量
-50.3419
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
9.7738
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D3_61_spg1

分解产物

Dy5Os2 Sm3Dy2Pb3 Dy3Os Sm5Pb3

计算时间

2025-03-02 03:27:31

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: agm033178386).

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 agm033178386
data_agm033178386
_cell_length_a     8.24459
_cell_length_b     8.24459
_cell_length_c     4.41286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       259.76961
_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 0.60341 0.50000 1.00000
  Sm2 Sm 0.60341 0.00000 0.50000 1.00000
  Sm3 Sm 0.39659 0.39659 0.50000 1.00000
  Dy1 Dy 0.76584 0.76584 0.00000 1.00000
  Dy2 Dy 0.23416 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.23416 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.00000 1.00000
  Pb2 Pb 0.66667 0.33333 0.00000 1.00000
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