导航

HEAS Data Platform · 材料科学计算数据库

Dy5CuRh4

Alexandria ALEX

Alex-ID: agm063392273 · 空间群: Cmmm (#65)

基础信息

化学式
Dy5CuRh4
Alex-ID
agm063392273
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
203.08
ų
晶胞参数 a
12.4648
Å
晶胞参数 b
12.4648
Å
晶胞参数 c
3.3880
Å
α 角
90.00
°
β 角
90.00
°
γ 角
157.31
°

组成

元素组成(原子分数)
组成信息
化学式
Dy5CuRh4
Dy
5.00 · 50.0%
Cu
1.00 · 10.0%
Rh
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.7420
eV/atom
校正后总能量
-64.0046
eV
原始总能量
-64.0046
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
5.7463
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_457_spg12

分解产物

Dy2CuRh DyRh

计算时间

2025-02-27 04:54:15

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: agm063392273).

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 agm063392273
data_agm063392273
_cell_length_a     12.46480
_cell_length_b     12.46480
_cell_length_c     3.38796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.30695
_cell_volume       203.07861
_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 0.89860 0.10140 0.00000 1.00000
  Dy2 Dy 0.69984 0.30016 0.00000 1.00000
  Dy3 Dy 0.30016 0.69984 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.10140 0.89860 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.60052 0.39948 0.50000 1.00000
  Rh2 Rh 0.20039 0.79961 0.50000 1.00000
  Rh3 Rh 0.79961 0.20039 0.50000 1.00000
  Rh4 Rh 0.39948 0.60052 0.50000 1.00000
获取直接链接