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CaDy(YIn)2

Alexandria ALEX

Alex-ID: agm047893989 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
CaDy(YIn)2
Alex-ID
agm047893989
元素数
4
位点数
12
空间群
Pmma (#51)
晶系
orthorhombic
体积
346.15
ų
晶胞参数 a
5.4193
Å
晶胞参数 b
6.8222
Å
晶胞参数 c
9.3625
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
CaDy(YIn)2
Ca
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.3779
eV/atom
校正后总能量
-54.6773
eV
原始总能量
-54.6773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.7837
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC2D2_30_spg26

分解产物

CaY5In3 Dy2In CaYIn

计算时间

2024-12-10 14:51:43

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: agm047893989).

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 agm047893989
data_agm047893989
_cell_length_a     5.41930
_cell_length_b     6.82224
_cell_length_c     9.36251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.14819
_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
  Ca1 Ca 0.00000 0.00696 0.50104 1.00000
  Ca2 Ca 0.00000 0.50696 0.49896 1.00000
  Dy1 Dy 0.50000 0.25606 0.33215 1.00000
  Dy2 Dy 0.50000 0.75606 0.66785 1.00000
  Y1 Y 0.50000 0.00802 0.99917 1.00000
  Y2 Y 0.00000 0.25907 0.83444 1.00000
  Y3 Y 0.50000 0.50802 0.00083 1.00000
  Y4 Y 0.00000 0.75907 0.16556 1.00000
  In1 In 0.00000 0.25802 0.16492 1.00000
  In2 In 0.50000 0.25706 0.66987 1.00000
  In3 In 0.00000 0.75802 0.83508 1.00000
  In4 In 0.50000 0.75706 0.33013 1.00000
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