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SmDy5Tm3

Alexandria ALEX

Alex-ID: agm005940407 · 空间群: Cmcm (#63)

基础信息

化学式
SmDy5Tm3
Alex-ID
agm005940407
元素数
3
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
561.47
ų
晶胞参数 a
9.6507
Å
晶胞参数 b
11.8963
Å
晶胞参数 c
6.9590
Å
α 角
125.77
°
β 角
90.00
°
γ 角
113.93
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy5Tm3
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Tm
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
0.0519
eV/atom
校正后总能量
-81.3785
eV
原始总能量
-81.3785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
23.1424
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

DyTm5 Sm3Dy5 SmDy5

计算时间

2023-08-01 11:36:45.999104

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: agm005940407).

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 agm005940407
data_agm005940407
_cell_length_a     9.65072
_cell_length_b     11.89625
_cell_length_c     6.95903
_cell_angle_alpha  125.76530
_cell_angle_beta   90.00000
_cell_angle_gamma  113.92998
_cell_volume       561.46879
_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 0.69648 0.00000 0.75000 1.00000
  Sm2 Sm 0.30352 0.00000 0.25000 1.00000
  Dy1 Dy 0.36138 0.00000 0.75000 1.00000
  Dy2 Dy 0.69475 0.69446 0.94441 1.00000
  Dy3 Dy 0.99998 0.35982 0.10970 1.00000
  Dy4 Dy 0.30525 0.30554 0.05559 1.00000
  Dy5 Dy 0.64016 0.64018 0.39030 1.00000
  Dy6 Dy 0.63862 0.00000 0.25000 1.00000
  Dy7 Dy 0.99971 0.69446 0.44441 1.00000
  Dy8 Dy 0.00029 0.30554 0.55559 1.00000
  Dy9 Dy 0.35984 0.35982 0.60970 1.00000
  Dy10 Dy 0.00002 0.64018 0.89030 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.66874 0.33697 0.33692 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33126 0.66303 0.66308 1.00000
  Tm5 Tm 0.66822 0.33697 0.83692 1.00000
  Tm6 Tm 0.33178 0.66304 0.16308 1.00000
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