导航

HEAS Data Platform · 材料科学计算数据库

Dy(HoTm3)2

Alexandria ALEX

Alex-ID: agm032176830 · 空间群: C2/m (#12)

基础信息

化学式
Dy(HoTm3)2
Alex-ID
agm032176830
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
271.70
ų
晶胞参数 a
9.3370
Å
晶胞参数 b
9.3370
Å
晶胞参数 c
9.3529
Å
α 角
64.62
°
β 角
115.38
°
γ 角
158.26
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(HoTm3)2
Dy
1.00 · 11.1%
Ho
2.00 · 22.2%
Tm
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.0045
eV/atom
校正后总能量
-40.6305
eV
原始总能量
-40.6305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.7690
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_558_spg2

分解产物

Dy5Ho HoTm5 Dy2Ho7

计算时间

2024-12-31 02:41:35

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: agm032176830).

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 agm032176830
data_agm032176830
_cell_length_a     9.33699
_cell_length_b     9.33699
_cell_length_c     9.35292
_cell_angle_alpha  64.62450
_cell_angle_beta   115.37550
_cell_angle_gamma  158.26313
_cell_volume       271.70368
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33321 0.66679 0.99992 1.00000
  Ho2 Ho 0.66679 0.33321 0.00008 1.00000
  Tm1 Tm 0.85224 0.14776 0.33491 1.00000
  Tm2 Tm 0.14776 0.85224 0.66509 1.00000
  Tm3 Tm 0.81436 0.18564 0.66495 1.00000
  Tm4 Tm 0.18564 0.81436 0.33505 1.00000
  Tm5 Tm 0.51892 0.48108 0.33507 1.00000
  Tm6 Tm 0.48108 0.51892 0.66493 1.00000
获取直接链接