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Sm4DyZn

Alexandria ALEX

Alex-ID: agm003751656 · 空间群: C2/c (#15)

基础信息

化学式
Sm4DyZn
Alex-ID
agm003751656
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
366.48
ų
晶胞参数 a
6.3304
Å
晶胞参数 b
9.1506
Å
晶胞参数 c
8.1681
Å
α 角
114.40
°
β 角
100.08
°
γ 角
112.30
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4DyZn
Sm
8.00 · 66.7%
Dy
2.00 · 16.7%
Zn
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1196
eV/atom
形成能
0.0080
eV/atom
校正后总能量
-49.4560
eV
原始总能量
-49.4560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
16.2152
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_1218_spg15

分解产物

DyZn Sm

计算时间

2022-04-19 11:45:56.644246

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: agm003751656).

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 agm003751656
data_agm003751656
_cell_length_a     6.33035
_cell_length_b     9.15060
_cell_length_c     8.16814
_cell_angle_alpha  114.40108
_cell_angle_beta   100.07785
_cell_angle_gamma  112.29646
_cell_volume       366.47522
_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 0.04093 0.16515 0.77471 1.00000
  Sm2 Sm 0.76343 0.71377 0.63447 1.00000
  Sm3 Sm 0.23378 0.60956 0.77471 1.00000
  Sm4 Sm 0.37104 0.92070 0.63447 1.00000
  Sm5 Sm 0.62896 0.07930 0.36553 1.00000
  Sm6 Sm 0.76622 0.39044 0.22529 1.00000
  Sm7 Sm 0.23657 0.28623 0.36553 1.00000
  Sm8 Sm 0.95907 0.83485 0.22529 1.00000
  Dy1 Dy 0.34320 0.59320 0.18641 1.00000
  Dy2 Dy 0.65680 0.40680 0.81359 1.00000
  Zn1 Zn 0.25038 0.00038 0.00077 1.00000
  Zn2 Zn 0.74962 0.99962 0.99923 1.00000
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