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SmDy3Mg

Alexandria ALEX

Alex-ID: agm005826331 · 空间群: C2/m (#12)

基础信息

化学式
SmDy3Mg
Alex-ID
agm005826331
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
304.62
ų
晶胞参数 a
3.6852
Å
晶胞参数 b
6.7255
Å
晶胞参数 c
12.8001
Å
α 角
86.85
°
β 角
90.01
°
γ 角
74.10
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy3Mg
Sm
2.00 · 20.0%
Dy
6.00 · 60.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-0.0145
eV/atom
校正后总能量
-40.4032
eV
原始总能量
-40.4032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
13.3124
总磁矩
0.0005
μB

其他信息

原型 ID

ABC3_4938_spg12

分解产物

Sm2DyMg3 Dy2Mg SmDy5

计算时间

2023-07-04 17:19:21.297731

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: agm005826331).

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 agm005826331
data_agm005826331
_cell_length_a     3.68517
_cell_length_b     6.72552
_cell_length_c     12.80011
_cell_angle_alpha  86.85396
_cell_angle_beta   90.00949
_cell_angle_gamma  74.10460
_cell_volume       304.61835
_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 0.23328 0.53373 0.75859 1.00000
  Sm2 Sm 0.76672 0.46627 0.24141 1.00000
  Dy1 Dy 0.15000 0.69988 0.44125 1.00000
  Dy2 Dy 0.36581 0.26793 0.02367 1.00000
  Dy3 Dy 0.03684 0.92643 0.18749 1.00000
  Dy4 Dy 0.85000 0.30012 0.55875 1.00000
  Dy5 Dy 0.96316 0.07357 0.81251 1.00000
  Dy6 Dy 0.63419 0.73207 0.97633 1.00000
  Mg1 Mg 0.55611 0.88750 0.62377 1.00000
  Mg2 Mg 0.44389 0.11250 0.37623 1.00000
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