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Dy3Y4

Alexandria ALEX

Alex-ID: agm007883671 · 空间群: C2/m (#12)

基础信息

化学式
Dy3Y4
Alex-ID
agm007883671
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
223.05
ų
晶胞参数 a
6.1603
Å
晶胞参数 b
6.1603
Å
晶胞参数 c
7.9639
Å
α 角
82.55
°
β 角
82.55
°
γ 角
48.21
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y4
Dy
3.00 · 42.9%
Y
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
0.0227
eV/atom
校正后总能量
-39.5049
eV
原始总能量
-39.5049
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
9.7937
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_26_spg2

分解产物

Dy5Y DyY5

计算时间

2024-05-06 00:38:56.709538

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: agm007883671).

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 agm007883671
data_agm007883671
_cell_length_a     6.16026
_cell_length_b     6.16026
_cell_length_c     7.96387
_cell_angle_alpha  82.55275
_cell_angle_beta   82.55275
_cell_angle_gamma  48.21035
_cell_volume       223.05005
_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 0.50000 1.00000
  Dy2 Dy 0.42918 0.42918 0.21430 1.00000
  Dy3 Dy 0.57082 0.57082 0.78570 1.00000
  Y1 Y 0.14238 0.14238 0.07204 1.00000
  Y2 Y 0.85762 0.85762 0.92796 1.00000
  Y3 Y 0.28571 0.28571 0.64220 1.00000
  Y4 Y 0.71429 0.71429 0.35780 1.00000
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