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DyY3

Alexandria ALEX

Alex-ID: agm079063457 · 空间群: Pnma (#62)

基础信息

化学式
DyY3
Alex-ID
agm079063457
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
519.52
ų
晶胞参数 a
5.6430
Å
晶胞参数 b
6.3094
Å
晶胞参数 c
14.5917
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
DyY3
Dy
4.00 · 25.0%
Y
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
0.0004
eV/atom
校正后总能量
-95.9648
eV
原始总能量
-95.9648
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
29.1111
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_217_spg62

分解产物

Dy5Y DyY5

计算时间

2025-03-13 02:52:57

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: agm079063457).

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 agm079063457
data_agm079063457
_cell_length_a     5.64299
_cell_length_b     6.30938
_cell_length_c     14.59170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.51960
_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 0.25000 0.41738 0.93779 1.00000
  Dy2 Dy 0.75000 0.58262 0.06221 1.00000
  Dy3 Dy 0.75000 0.08262 0.43779 1.00000
  Dy4 Dy 0.25000 0.91738 0.56221 1.00000
  Y1 Y 0.25000 0.91590 0.31350 1.00000
  Y2 Y 0.75000 0.08410 0.68650 1.00000
  Y3 Y 0.75000 0.58410 0.81350 1.00000
  Y4 Y 0.25000 0.41590 0.18650 1.00000
  Y5 Y 0.75000 0.08124 0.18791 1.00000
  Y6 Y 0.25000 0.91876 0.81209 1.00000
  Y7 Y 0.25000 0.41876 0.68791 1.00000
  Y8 Y 0.75000 0.58124 0.31209 1.00000
  Y9 Y 0.75000 0.08581 0.93779 1.00000
  Y10 Y 0.25000 0.91419 0.06221 1.00000
  Y11 Y 0.25000 0.41419 0.43779 1.00000
  Y12 Y 0.75000 0.58581 0.56221 1.00000
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