导航

HEAS Data Platform · 材料科学计算数据库

Sm3Dy2Y

Alexandria ALEX

Alex-ID: agm036639758 · 空间群: C2/m (#12)

基础信息

化学式
Sm3Dy2Y
Alex-ID
agm036639758
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
392.84
ų
晶胞参数 a
8.0177
Å
晶胞参数 b
8.0177
Å
晶胞参数 c
10.1713
Å
α 角
89.98
°
β 角
90.02
°
γ 角
143.07
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Dy2Y
Sm
6.00 · 50.0%
Dy
4.00 · 33.3%
Y
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
0.0209
eV/atom
校正后总能量
-59.4313
eV
原始总能量
-59.4313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
17.1145
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6687_spg12

分解产物

Sm3(DyY2)2 SmDy5 Sm4DyY

计算时间

2025-04-14 14:48:58

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: agm036639758).

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 agm036639758
data_agm036639758
_cell_length_a     8.01774
_cell_length_b     8.01774
_cell_length_c     10.17130
_cell_angle_alpha  89.98259
_cell_angle_beta   90.01741
_cell_angle_gamma  143.07196
_cell_volume       392.84254
_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 0.08328 0.91672 0.62665 1.00000
  Sm2 Sm 0.91672 0.08328 0.37335 1.00000
  Sm3 Sm 0.75010 0.24990 0.62631 1.00000
  Sm4 Sm 0.24990 0.75010 0.37369 1.00000
  Sm5 Sm 0.75003 0.24997 0.12377 1.00000
  Sm6 Sm 0.24997 0.75003 0.87623 1.00000
  Dy1 Dy 0.91749 0.08251 0.87651 1.00000
  Dy2 Dy 0.08251 0.91749 0.12349 1.00000
  Dy3 Dy 0.58250 0.41750 0.87635 1.00000
  Dy4 Dy 0.41750 0.58250 0.12365 1.00000
  Y1 Y 0.41690 0.58310 0.62638 1.00000
  Y2 Y 0.58310 0.41690 0.37362 1.00000
获取直接链接