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DyHo3Tm8

Alexandria ALEX

Alex-ID: agm017444893 · 空间群: Pm (#6)

基础信息

化学式
DyHo3Tm8
Alex-ID
agm017444893
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
362.86
ų
晶胞参数 a
8.6640
Å
晶胞参数 b
3.5284
Å
晶胞参数 c
12.2125
Å
α 角
90.00
°
β 角
103.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyHo3Tm8
Dy
1.00 · 8.3%
Ho
3.00 · 25.0%
Tm
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
0.0013
eV/atom
校正后总能量
-54.0963
eV
原始总能量
-54.0963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
16.4681
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C8_427_spg8

分解产物

Dy5Ho HoTm5 Dy2Ho7

计算时间

2025-01-04 04:19:07

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: agm017444893).

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 agm017444893
data_agm017444893
_cell_length_a     8.66402
_cell_length_b     3.52842
_cell_length_c     12.21252
_cell_angle_alpha  90.00000
_cell_angle_beta   103.60745
_cell_angle_gamma  90.00000
_cell_volume       362.86126
_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 0.33729 0.50000 0.26416 1.00000
  Ho1 Ho 0.00011 0.00000 0.12502 1.00000
  Ho2 Ho 0.66782 0.00000 0.73633 1.00000
  Ho3 Ho 0.00390 0.50000 0.87526 1.00000
  Tm1 Tm 0.33766 0.00000 0.01415 1.00000
  Tm2 Tm 0.00279 0.50000 0.37607 1.00000
  Tm3 Tm 0.66944 0.00000 0.23675 1.00000
  Tm4 Tm 0.66859 0.50000 0.48626 1.00000
  Tm5 Tm 0.33733 0.00000 0.51482 1.00000
  Tm6 Tm 0.33586 0.50000 0.76387 1.00000
  Tm7 Tm 0.66687 0.50000 0.98603 1.00000
  Tm8 Tm 0.00266 0.00000 0.62470 1.00000
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