导航

HEAS Data Platform · 材料科学计算数据库

Dy3Hf5As8

Alexandria ALEX

Alex-ID: agm008917971 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy3Hf5As8
Alex-ID
agm008917971
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
342.87
ų
晶胞参数 a
7.8691
Å
晶胞参数 b
7.8691
Å
晶胞参数 c
7.8691
Å
α 角
59.78
°
β 角
59.78
°
γ 角
59.78
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3Hf5As8
Dy
3.00 · 18.8%
Hf
5.00 · 31.3%
As
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0390
eV/atom
形成能
-1.1647
eV/atom
校正后总能量
-119.4104
eV
原始总能量
-119.4104
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
6.9969
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Dy5HfAs6 HfAs

计算时间

2024-05-10 22:51:57.259133

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: agm008917971).

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 agm008917971
data_agm008917971
_cell_length_a     7.86913
_cell_length_b     7.86913
_cell_length_c     7.86913
_cell_angle_alpha  59.78431
_cell_angle_beta   59.78431
_cell_angle_gamma  59.78431
_cell_volume       342.87321
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.00000 0.50000 1.00000
  Hf5 Hf 0.50000 0.50000 0.50000 1.00000
  As1 As 0.25006 0.25006 0.73898 1.00000
  As2 As 0.73898 0.25006 0.25006 1.00000
  As3 As 0.25006 0.73898 0.25006 1.00000
  As4 As 0.74445 0.74445 0.74445 1.00000
  As5 As 0.74994 0.74994 0.26102 1.00000
  As6 As 0.26102 0.74994 0.74994 1.00000
  As7 As 0.74994 0.26102 0.74994 1.00000
  As8 As 0.25555 0.25555 0.25555 1.00000
获取直接链接