导航

HEAS Data Platform · 材料科学计算数据库

Dy(Ho4Th)3

Alexandria ALEX

Alex-ID: agm005937726 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Dy(Ho4Th)3
Alex-ID
agm005937726
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
499.69
ų
晶胞参数 a
5.0069
Å
晶胞参数 b
5.0069
Å
晶胞参数 c
19.9329
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy(Ho4Th)3
Dy
1.00 · 6.3%
Ho
12.00 · 75.0%
Th
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0442
eV/atom
形成能
0.0349
eV/atom
校正后总能量
-81.2545
eV
原始总能量
-81.2545
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
24.0201
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

Ho2Th DyHo8 Dy2Ho7

计算时间

2023-07-21 02:07:47.283435

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: agm005937726).

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 agm005937726
data_agm005937726
_cell_length_a     5.00686
_cell_length_b     5.00686
_cell_length_c     19.93291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.69164
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.24976 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.75024 1.00000
  Ho5 Ho 0.50000 0.00000 0.12608 1.00000
  Ho6 Ho 0.50000 0.00000 0.37519 1.00000
  Ho7 Ho 0.50000 0.00000 0.62481 1.00000
  Ho8 Ho 0.50000 0.00000 0.87392 1.00000
  Ho9 Ho 0.00000 0.50000 0.12608 1.00000
  Ho10 Ho 0.00000 0.50000 0.37519 1.00000
  Ho11 Ho 0.00000 0.50000 0.62481 1.00000
  Ho12 Ho 0.00000 0.50000 0.87392 1.00000
  Th1 Th 0.00000 0.00000 0.25074 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.74926 1.00000
获取直接链接