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Dy4HoTm7

Alexandria ALEX

Alex-ID: agm003670352 · 空间群: C2/m (#12)

基础信息

化学式
Dy4HoTm7
Alex-ID
agm003670352
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
380.50
ų
晶胞参数 a
5.7736
Å
晶胞参数 b
11.4075
Å
晶胞参数 c
6.6328
Å
α 角
83.65
°
β 角
64.20
°
γ 角
75.34
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4HoTm7
Dy
4.00 · 33.3%
Ho
1.00 · 8.3%
Tm
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3080
eV/atom
形成能
0.3009
eV/atom
校正后总能量
-50.6828
eV
原始总能量
-50.6828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
20.2264
总磁矩
0.3238
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Dy5Ho HoTm5 DyTm5

计算时间

2022-04-08 21:29:44.280766

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: agm003670352).

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 agm003670352
data_agm003670352
_cell_length_a     5.77362
_cell_length_b     11.40752
_cell_length_c     6.63277
_cell_angle_alpha  83.64599
_cell_angle_beta   64.19979
_cell_angle_gamma  75.34123
_cell_volume       380.50277
_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 0.63771 0.22460 0.49999 1.00000
  Dy2 Dy 0.36229 0.77540 0.50001 1.00000
  Dy3 Dy 0.76106 0.67777 0.80011 1.00000
  Dy4 Dy 0.23894 0.32223 0.19989 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.78786 0.92433 0.49995 1.00000
  Tm2 Tm 0.21214 0.07567 0.50005 1.00000
  Tm3 Tm 0.06326 0.68127 0.19221 1.00000
  Tm4 Tm 0.93674 0.31873 0.80779 1.00000
  Tm5 Tm 0.36624 0.49884 0.76869 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63376 0.50116 0.23131 1.00000
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