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La3DyY8

Alexandria ALEX

Alex-ID: agm017413020 · 空间群: Pm (#6)

基础信息

化学式
La3DyY8
Alex-ID
agm017413020
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
401.21
ų
晶胞参数 a
8.9760
Å
晶胞参数 b
3.6453
Å
晶胞参数 c
12.6107
Å
α 角
90.00
°
β 角
103.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3DyY8
La
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
0.0038
eV/atom
校正后总能量
-71.0446
eV
原始总能量
-71.0446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0167
eV
费米能级态密度
18.7436
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_427_spg8

分解产物

Dy5Y DyY5 LaY2

计算时间

2025-01-19 13:04:40

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: agm017413020).

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 agm017413020
data_agm017413020
_cell_length_a     8.97602
_cell_length_b     3.64532
_cell_length_c     12.61066
_cell_angle_alpha  90.00000
_cell_angle_beta   103.51032
_cell_angle_gamma  90.00000
_cell_volume       401.20869
_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
  La1 La 0.00552 0.00000 0.12831 1.00000
  La2 La 0.66782 0.00000 0.73519 1.00000
  La3 La 0.00786 0.50000 0.87505 1.00000
  Dy1 Dy 0.33812 0.50000 0.26618 1.00000
  Y1 Y 0.34120 0.00000 0.01740 1.00000
  Y2 Y 0.00073 0.50000 0.37730 1.00000
  Y3 Y 0.66508 0.00000 0.23777 1.00000
  Y4 Y 0.66505 0.50000 0.48278 1.00000
  Y5 Y 0.33424 0.00000 0.51190 1.00000
  Y6 Y 0.33484 0.50000 0.76224 1.00000
  Y7 Y 0.66564 0.50000 0.98822 1.00000
  Y8 Y 0.00423 0.00000 0.62109 1.00000
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