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Dy3Tm5Mo

Alexandria ALEX

Alex-ID: agm072364547 · 空间群: Cm (#8)

基础信息

化学式
Dy3Tm5Mo
Alex-ID
agm072364547
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
264.05
ų
晶胞参数 a
6.0660
Å
晶胞参数 b
6.0903
Å
晶胞参数 c
8.3675
Å
α 角
103.83
°
β 角
103.74
°
γ 角
110.08
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Tm5Mo
Dy
3.00 · 33.3%
Tm
5.00 · 55.6%
Mo
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1698
eV/atom
形成能
0.1639
eV/atom
校正后总能量
-45.5250
eV
原始总能量
-45.5250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0511
eV
费米能级态密度
10.1784
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_872_spg1

分解产物

Dy5Tm DyTm5 Mo

计算时间

2024-09-25 21:50:39.300054

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: agm072364547).

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 agm072364547
data_agm072364547
_cell_length_a     6.06599
_cell_length_b     6.09034
_cell_length_c     8.36754
_cell_angle_alpha  103.82612
_cell_angle_beta   103.73816
_cell_angle_gamma  110.08087
_cell_volume       264.05415
_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
  Dy1 Dy 0.41363 0.85852 0.00600 1.00000
  Dy2 Dy 0.06563 0.56484 0.50142 1.00000
  Dy3 Dy 0.57018 0.06951 0.51107 1.00000
  Tm1 Tm 0.85598 0.41964 0.00635 1.00000
  Tm2 Tm 0.66230 0.65991 0.69087 1.00000
  Tm3 Tm 0.43982 0.44139 0.24996 1.00000
  Tm4 Tm 0.97723 0.97550 0.32157 1.00000
  Tm5 Tm 0.19594 0.19791 0.76238 1.00000
  Mo1 Mo 0.98996 0.99871 0.00611 1.00000
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