导航

HEAS Data Platform · 材料科学计算数据库

Sm2Dy3Er4

Alexandria ALEX

Alex-ID: agm032575455 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Dy3Er4
Alex-ID
agm032575455
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
283.54
ų
晶胞参数 a
9.4565
Å
晶胞参数 b
9.4565
Å
晶胞参数 c
9.4973
Å
α 角
64.74
°
β 角
115.26
°
γ 角
158.24
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Dy3Er4
Sm
2.00 · 22.2%
Dy
3.00 · 33.3%
Er
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-0.0048
eV/atom
校正后总能量
-41.5527
eV
原始总能量
-41.5527
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
11.3356
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_37_spg12

分解产物

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

计算时间

2024-12-09 17:20:32

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: agm032575455).

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 agm032575455
data_agm032575455
_cell_length_a     9.45647
_cell_length_b     9.45647
_cell_length_c     9.49735
_cell_angle_alpha  64.74306
_cell_angle_beta   115.25694
_cell_angle_gamma  158.24296
_cell_volume       283.54305
_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 0.33395 0.66605 0.99960 1.00000
  Sm2 Sm 0.66605 0.33395 0.00040 1.00000
  Dy1 Dy 0.85262 0.14738 0.33631 1.00000
  Dy2 Dy 0.14738 0.85262 0.66369 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.81456 0.18544 0.66416 1.00000
  Er2 Er 0.18544 0.81456 0.33584 1.00000
  Er3 Er 0.51908 0.48092 0.33447 1.00000
  Er4 Er 0.48092 0.51908 0.66553 1.00000
获取直接链接