导航

HEAS Data Platform · 材料科学计算数据库

Dy20In40Rh19

Alexandria ALEX

Alex-ID: agm005287799 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Dy20In40Rh19
Alex-ID
agm005287799
元素数
3
位点数
79
空间群
P-4m2 (#115)
晶系
tetragonal
体积
1,726.67
ų
晶胞参数 a
13.5694
Å
晶胞参数 b
13.5694
Å
晶胞参数 c
9.3775
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
Dy20In40Rh19
Dy
20.00 · 25.3%
In
40.00 · 50.6%
Rh
19.00 · 24.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5926
eV/atom
校正后总能量
-389.3556
eV
原始总能量
-389.3556
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
39.3610
总磁矩
0.0000
μB

其他信息

原型 ID

A19B20C40_0_spg115

分解产物

Dy20In40Rh19

计算时间

2023-04-19 20:02:06.328564

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: agm005287799).

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 agm005287799
data_agm005287799
_cell_length_a     13.56942
_cell_length_b     13.56942
_cell_length_c     9.37753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1726.67490
_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 0.50000 0.00000 0.84359 1.00000
  Dy2 Dy 0.00000 0.50000 0.15641 1.00000
  Dy3 Dy 0.50000 0.00000 0.36192 1.00000
  Dy4 Dy 0.00000 0.50000 0.63808 1.00000
  Dy5 Dy 0.77585 0.00000 0.76767 1.00000
  Dy6 Dy 0.22415 0.00000 0.76767 1.00000
  Dy7 Dy 0.50000 0.72225 0.76292 1.00000
  Dy8 Dy 0.50000 0.27775 0.76292 1.00000
  Dy9 Dy 0.72225 0.50000 0.23708 1.00000
  Dy10 Dy 0.27775 0.50000 0.23708 1.00000
  Dy11 Dy 0.00000 0.77585 0.23233 1.00000
  Dy12 Dy 0.00000 0.22415 0.23233 1.00000
  Dy13 Dy 0.70580 0.79892 0.26570 1.00000
  Dy14 Dy 0.29420 0.79892 0.26570 1.00000
  Dy15 Dy 0.70580 0.20108 0.26570 1.00000
  Dy16 Dy 0.29420 0.20108 0.26570 1.00000
  Dy17 Dy 0.79892 0.70580 0.73430 1.00000
  Dy18 Dy 0.20108 0.70580 0.73430 1.00000
  Dy19 Dy 0.79892 0.29420 0.73430 1.00000
  Dy20 Dy 0.20108 0.29420 0.73430 1.00000
  In1 In 0.15019 0.15019 0.00000 1.00000
  In2 In 0.84981 0.15019 0.00000 1.00000
  In3 In 0.15019 0.84981 0.00000 1.00000
  In4 In 0.84981 0.84981 0.00000 1.00000
  In5 In 0.35074 0.35074 0.00000 1.00000
  In6 In 0.64926 0.35074 0.00000 1.00000
  In7 In 0.35074 0.64926 0.00000 1.00000
  In8 In 0.64926 0.64926 0.00000 1.00000
  In9 In 0.11336 0.00000 0.23893 1.00000
  In10 In 0.88664 0.00000 0.23893 1.00000
  In11 In 0.50000 0.38562 0.24239 1.00000
  In12 In 0.50000 0.61438 0.24239 1.00000
  In13 In 0.38562 0.50000 0.75761 1.00000
  In14 In 0.61438 0.50000 0.75761 1.00000
  In15 In 0.00000 0.11336 0.76107 1.00000
  In16 In 0.00000 0.88664 0.76107 1.00000
  In17 In 0.64151 0.64151 0.50000 1.00000
  In18 In 0.35849 0.64151 0.50000 1.00000
  In19 In 0.64151 0.35849 0.50000 1.00000
  In20 In 0.35849 0.35849 0.50000 1.00000
  In21 In 0.87075 0.87075 0.50000 1.00000
  In22 In 0.12925 0.87075 0.50000 1.00000
  In23 In 0.87075 0.12925 0.50000 1.00000
  In24 In 0.12925 0.12925 0.50000 1.00000
  In25 In 0.33108 0.00000 0.09695 1.00000
  In26 In 0.66892 0.00000 0.09695 1.00000
  In27 In 0.50000 0.16978 0.09780 1.00000
  In28 In 0.50000 0.83022 0.09780 1.00000
  In29 In 0.16978 0.50000 0.90220 1.00000
  In30 In 0.83022 0.50000 0.90220 1.00000
  In31 In 0.00000 0.33108 0.90305 1.00000
  In32 In 0.00000 0.66892 0.90305 1.00000
  In33 In 0.63109 0.86973 0.59321 1.00000
  In34 In 0.36891 0.86973 0.59321 1.00000
  In35 In 0.63109 0.13027 0.59321 1.00000
  In36 In 0.36891 0.13027 0.59321 1.00000
  In37 In 0.86973 0.63109 0.40679 1.00000
  In38 In 0.13027 0.63109 0.40679 1.00000
  In39 In 0.86973 0.36891 0.40679 1.00000
  In40 In 0.13027 0.36891 0.40679 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.84211 0.65658 0.10278 1.00000
  Rh4 Rh 0.15789 0.65658 0.10278 1.00000
  Rh5 Rh 0.84211 0.34342 0.10278 1.00000
  Rh6 Rh 0.15789 0.34342 0.10278 1.00000
  Rh7 Rh 0.65658 0.84211 0.89722 1.00000
  Rh8 Rh 0.34342 0.84211 0.89722 1.00000
  Rh9 Rh 0.65658 0.15789 0.89722 1.00000
  Rh10 Rh 0.34342 0.15789 0.89722 1.00000
  Rh11 Rh 0.27734 0.00000 0.40521 1.00000
  Rh12 Rh 0.72266 0.00000 0.40521 1.00000
  Rh13 Rh 0.50000 0.21925 0.40288 1.00000
  Rh14 Rh 0.50000 0.78075 0.40288 1.00000
  Rh15 Rh 0.21925 0.50000 0.59712 1.00000
  Rh16 Rh 0.78075 0.50000 0.59712 1.00000
  Rh17 Rh 0.00000 0.27734 0.59479 1.00000
  Rh18 Rh 0.00000 0.72266 0.59479 1.00000
  Rh19 Rh 0.50000 0.50000 0.50000 1.00000
获取直接链接