导航

HEAS Data Platform · 材料科学计算数据库

PrDyY3Er

Alexandria ALEX

Alex-ID: agm021503302 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PrDyY3Er
Alex-ID
agm021503302
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
387.99
ų
晶胞参数 a
9.4801
Å
晶胞参数 b
9.4801
Å
晶胞参数 c
11.5849
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.12
°

组成

元素组成（原子分数）
组成信息
化学式
PrDyY3Er
Pr
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
6.00 · 50.0%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.0023
eV/atom
校正后总能量
-66.7070
eV
原始总能量
-66.7070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
13.5884
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Dy5Er4 Y5Er PrY2

计算时间

2025-01-25 09:29:29

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: agm021503302).

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 agm021503302
data_agm021503302
_cell_length_a     9.48010
_cell_length_b     9.48010
_cell_length_c     11.58492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.12099
_cell_volume       387.98749
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.22198 0.77802 0.25000 1.00000
  Dy2 Dy 0.77802 0.22198 0.75000 1.00000
  Y1 Y 0.33255 0.66745 0.99927 1.00000
  Y2 Y 0.66745 0.33255 0.00073 1.00000
  Y3 Y 0.66745 0.33255 0.49927 1.00000
  Y4 Y 0.33255 0.66745 0.50073 1.00000
  Y5 Y 0.88749 0.11251 0.25000 1.00000
  Y6 Y 0.11251 0.88749 0.75000 1.00000
  Er1 Er 0.55615 0.44385 0.25000 1.00000
  Er2 Er 0.44385 0.55615 0.75000 1.00000
获取直接链接