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Li(Dy2In)2

Alexandria ALEX

Alex-ID: agm003448564 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Li(Dy2In)2
Alex-ID
agm003448564
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
391.31
ų
晶胞参数 a
7.0409
Å
晶胞参数 b
6.5723
Å
晶胞参数 c
9.4481
Å
α 角
90.00
°
β 角
116.49
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li(Dy2In)2
Li
2.00 · 14.3%
Dy
8.00 · 57.1%
In
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1702
eV/atom
形成能
-0.1315
eV/atom
校正后总能量
-53.5777
eV
原始总能量
-53.5777
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
16.2807
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4_900_spg11

分解产物

Li2DyIn Dy2In Dy

计算时间

2022-02-28 20:21:06.874426

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: agm003448564).

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 agm003448564
data_agm003448564
_cell_length_a     7.04088
_cell_length_b     6.57233
_cell_length_c     9.44810
_cell_angle_alpha  90.00000
_cell_angle_beta   116.49098
_cell_angle_gamma  90.00000
_cell_volume       391.30583
_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
  Li1 Li 0.22191 0.75000 0.25766 1.00000
  Li2 Li 0.77809 0.25000 0.74234 1.00000
  Dy1 Dy 0.54490 0.49329 0.21860 1.00000
  Dy2 Dy 0.04405 0.75000 0.86112 1.00000
  Dy3 Dy 0.95595 0.25000 0.13888 1.00000
  Dy4 Dy 0.54490 0.00671 0.21860 1.00000
  Dy5 Dy 0.97519 0.25000 0.53296 1.00000
  Dy6 Dy 0.45510 0.99329 0.78140 1.00000
  Dy7 Dy 0.45510 0.50671 0.78140 1.00000
  Dy8 Dy 0.02481 0.75000 0.46704 1.00000
  In1 In 0.80242 0.75000 0.07671 1.00000
  In2 In 0.19758 0.25000 0.92329 1.00000
  In3 In 0.39344 0.25000 0.46171 1.00000
  In4 In 0.60656 0.75000 0.53829 1.00000
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