导航

HEAS Data Platform · 材料科学计算数据库

Dy4Y3Er5

Alexandria ALEX

Alex-ID: agm005695085 · 空间群: P-1 (#2)

基础信息

化学式
Dy4Y3Er5
Alex-ID
agm005695085
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
374.55
ų
晶胞参数 a
7.0736
Å
晶胞参数 b
11.1670
Å
晶胞参数 c
12.7382
Å
α 角
151.28
°
β 角
56.35
°
γ 角
129.24
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y3Er5
Dy
4.00 · 33.3%
Y
3.00 · 25.0%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
0.0231
eV/atom
校正后总能量
-60.3415
eV
原始总能量
-60.3415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
16.3279
总磁矩
-0.0029
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Dy5Er4 YEr5 Y5Er

计算时间

2023-06-29 14:15:52.786352

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: agm005695085).

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 agm005695085
data_agm005695085
_cell_length_a     7.07364
_cell_length_b     11.16697
_cell_length_c     12.73822
_cell_angle_alpha  151.27625
_cell_angle_beta   56.35432
_cell_angle_gamma  129.23582
_cell_volume       374.54813
_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 0.91635 0.83466 0.66829 1.00000
  Dy2 Dy 0.83216 0.66431 0.83269 1.00000
  Dy3 Dy 0.16784 0.33569 0.16731 1.00000
  Dy4 Dy 0.08365 0.16534 0.33171 1.00000
  Y1 Y 0.58419 0.16680 0.33284 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41581 0.83320 0.66716 1.00000
  Er1 Er 0.33200 0.66657 0.83436 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.75028 0.50172 0.00106 1.00000
  Er4 Er 0.24972 0.49828 0.99894 1.00000
  Er5 Er 0.66800 0.33343 0.16564 1.00000
获取直接链接