CeDy2(MgRh2)3

Alexandria ALEX

Alex-ID: agm043139845 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

CeDy2(MgRh2)3

Alex-ID

agm043139845

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

214.21

Å³

晶胞参数 a

8.0558

晶胞参数 b

8.0558

晶胞参数 c

8.0558

α 角

146.32

β 角

131.78

γ 角

60.11

组成

元素组成（原子分数）

组成信息

化学式

CeDy2(MgRh2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0071

eV/atom

形成能

-0.7247

eV/atom

校正后总能量

-72.7305

原始总能量

-72.7305

电子结构

间接带隙

0.0000

直接带隙

0.0190

费米能级态密度

4.9325

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

Dy4MgRh5 CeMg2Rh3 CeMg3Rh4

计算时间

2024-11-07 22:24:00.052255

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: agm043139845).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm043139845
data_agm043139845
_cell_length_a     8.05582
_cell_length_b     8.05582
_cell_length_c     8.05582
_cell_angle_alpha  146.31964
_cell_angle_beta   131.77783
_cell_angle_gamma  60.10658
_cell_volume       214.20998
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66593 0.66593 0.00000 1.00000
  Dy2 Dy 0.33407 0.33407 0.00000 1.00000
  Mg1 Mg 0.82841 0.32841 0.50000 1.00000
  Mg2 Mg 0.17159 0.67159 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.59193 0.83696 0.75497 1.00000
  Rh2 Rh 0.75751 0.50000 0.25751 1.00000
  Rh3 Rh 0.40807 0.16304 0.24503 1.00000
  Rh4 Rh 0.91801 0.16304 0.75497 1.00000
  Rh5 Rh 0.24249 0.50000 0.74249 1.00000
  Rh6 Rh 0.08199 0.83696 0.24503 1.00000

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