导航

HEAS Data Platform · 材料科学计算数据库

Dy3Y4Ho

Alexandria ALEX

Alex-ID: agm017334018 · 空间群: C2/m (#12)

基础信息

化学式
Dy3Y4Ho
Alex-ID
agm017334018
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
253.49
ų
晶胞参数 a
12.0456
Å
晶胞参数 b
12.0456
Å
晶胞参数 c
6.1722
Å
α 角
75.16
°
β 角
104.84
°
γ 角
162.96
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y4Ho
Dy
3.00 · 37.5%
Y
4.00 · 50.0%
Ho
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
0.0022
eV/atom
校正后总能量
-44.2246
eV
原始总能量
-44.2246
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
10.1783
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_66_spg6

分解产物

Y5Ho Dy5Ho DyY5

计算时间

2025-01-22 03:37:41

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: agm017334018).

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 agm017334018
data_agm017334018
_cell_length_a     12.04556
_cell_length_b     12.04556
_cell_length_c     6.17224
_cell_angle_alpha  75.15911
_cell_angle_beta   104.84089
_cell_angle_gamma  162.95945
_cell_volume       253.48878
_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
  Dy2 Dy 0.25001 0.74999 0.25004 1.00000
  Dy3 Dy 0.74999 0.25001 0.74996 1.00000
  Y1 Y 0.62494 0.37506 0.28985 1.00000
  Y2 Y 0.37506 0.62494 0.71015 1.00000
  Y3 Y 0.87510 0.12490 0.21040 1.00000
  Y4 Y 0.12490 0.87510 0.78960 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
获取直接链接