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Sm2Dy2Ho3

Alexandria ALEX

Alex-ID: agm011534945 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Dy2Ho3
Alex-ID
agm011534945
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
224.65
ų
晶胞参数 a
8.5685
Å
晶胞参数 b
8.5685
Å
晶胞参数 c
8.6900
Å
α 角
61.64
°
β 角
61.64
°
γ 角
23.75
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Dy2Ho3
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
0.0453
eV/atom
校正后总能量
-32.0727
eV
原始总能量
-32.0727
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
11.0899
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C3_537_spg12

分解产物

Sm2DyHo6 Sm3(DyHo2)2 SmDy5

计算时间

2024-05-15 15:08:17.108302

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: agm011534945).

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 agm011534945
data_agm011534945
_cell_length_a     8.56850
_cell_length_b     8.56850
_cell_length_c     8.69002
_cell_angle_alpha  61.63843
_cell_angle_beta   61.63843
_cell_angle_gamma  23.74965
_cell_volume       224.65007
_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 0.29572 0.29572 0.78993 1.00000
  Sm2 Sm 0.70428 0.70428 0.21007 1.00000
  Dy1 Dy 0.92918 0.92918 0.93171 1.00000
  Dy2 Dy 0.07082 0.07082 0.06829 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.36101 0.36101 0.33580 1.00000
  Ho3 Ho 0.63899 0.63899 0.66420 1.00000
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