导航

HEAS Data Platform · 材料科学计算数据库

CaDy5Rh6

Alexandria ALEX

Alex-ID: agm006114773 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
CaDy5Rh6
Alex-ID
agm006114773
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
240.32
ų
晶胞参数 a
4.8350
Å
晶胞参数 b
8.3654
Å
晶胞参数 c
8.3654
Å
α 角
119.81
°
β 角
106.74
°
γ 角
106.74
°

组成

元素组成（原子分数）
组成信息
化学式
CaDy5Rh6
Ca
1.00 · 8.3%
Rh
6.00 · 50.0%
Dy
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8089
eV/atom
校正后总能量
-78.8362
eV
原始总能量
-78.8362
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
5.0544
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

CaDy5Rh6

计算时间

2023-08-20 12:55:44.504599

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: agm006114773).

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 agm006114773
data_agm006114773
_cell_length_a     4.83500
_cell_length_b     8.36538
_cell_length_c     8.36538
_cell_angle_alpha  119.80645
_cell_angle_beta   106.74158
_cell_angle_gamma  106.74158
_cell_volume       240.31947
_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 0.00000 0.00000 1.00000
  Rh1 Rh 0.25588 0.08553 0.42581 1.00000
  Rh2 Rh 0.74412 0.57419 0.91447 1.00000
  Rh3 Rh 0.76170 0.26156 0.26156 1.00000
  Rh4 Rh 0.23830 0.73844 0.73844 1.00000
  Rh5 Rh 0.25588 0.42581 0.08553 1.00000
  Rh6 Rh 0.74412 0.91447 0.57419 1.00000
  Dy1 Dy 0.50000 0.16238 0.83762 1.00000
  Dy2 Dy 1.00000 0.33165 0.66835 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.00000 0.66835 0.33165 1.00000
  Dy5 Dy 0.50000 0.83762 0.16238 1.00000
获取直接链接