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LaDy2(YHo)2

Alexandria ALEX

Alex-ID: agm017148339 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
LaDy2(YHo)2
Alex-ID
agm017148339
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
226.48
ų
晶胞参数 a
17.8603
Å
晶胞参数 b
17.8603
Å
晶胞参数 c
17.8603
Å
α 角
168.50
°
β 角
168.50
°
γ 角
16.29
°

组成

元素组成（原子分数）
组成信息
化学式
LaDy2(YHo)2
La
1.00 · 14.3%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
0.0275
eV/atom
校正后总能量
-36.0257
eV
原始总能量
-36.0257
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
10.7373
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

Dy2Ho7 Dy5Ho LaY2

计算时间

2025-05-31 16:22:04

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: agm017148339).

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 agm017148339
data_agm017148339
_cell_length_a     17.86034
_cell_length_b     17.86034
_cell_length_c     17.86034
_cell_angle_alpha  168.49894
_cell_angle_beta   168.49894
_cell_angle_gamma  16.29250
_cell_volume       226.48345
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.85661 0.85661 0.00000 1.00000
  Dy2 Dy 0.14339 0.14339 0.00000 1.00000
  Y1 Y 0.71420 0.71420 0.00000 1.00000
  Y2 Y 0.28580 0.28580 0.00000 1.00000
  Ho1 Ho 0.57397 0.57397 0.00000 1.00000
  Ho2 Ho 0.42603 0.42603 0.00000 1.00000
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