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Sm5DyCd3

Alexandria ALEX

Alex-ID: agm003567331 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Sm5DyCd3
Alex-ID
agm003567331
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
531.17
ų
晶胞参数 a
7.0152
Å
晶胞参数 b
9.3507
Å
晶胞参数 c
9.3504
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5DyCd3
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Cd
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0401
eV/atom
形成能
-0.1721
eV/atom
校正后总能量
-65.0822
eV
原始总能量
-65.0822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
16.2661
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Sm2Cd SmDyCd

计算时间

2022-03-24 19:26:34.376969

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: agm003567331).

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 agm003567331
data_agm003567331
_cell_length_a     7.01516
_cell_length_b     9.35067
_cell_length_c     9.35036
_cell_angle_alpha  120.00109
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.17067
_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 0.66667 0.33334 1.00000
  Sm2 Sm 0.50000 0.33333 0.66666 1.00000
  Sm3 Sm 0.00000 0.33333 0.66666 1.00000
  Sm4 Sm 0.50000 0.66667 0.33334 1.00000
  Sm5 Sm 0.75000 0.66611 0.66610 1.00000
  Sm6 Sm 0.75000 0.00001 0.33390 1.00000
  Sm7 Sm 0.75000 0.33386 0.00000 1.00000
  Sm8 Sm 0.25000 0.33389 0.33390 1.00000
  Sm9 Sm 0.25000 0.99999 0.66610 1.00000
  Sm10 Sm 0.25000 0.66614 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.33044 0.33048 1.00000
  Cd2 Cd 0.75000 0.99996 0.66952 1.00000
  Cd3 Cd 0.75000 0.66958 1.00000 1.00000
  Cd4 Cd 0.25000 0.66956 0.66952 1.00000
  Cd5 Cd 0.25000 0.00004 0.33048 1.00000
  Cd6 Cd 0.25000 0.33042 0.00000 1.00000
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