CeDy2Sn2Rh5

Alexandria ALEX

Alex-ID: agm005137663 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

CeDy2Sn2Rh5

Alex-ID

agm005137663

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

399.17

Å³

晶胞参数 a

3.8413

晶胞参数 b

10.1938

晶胞参数 c

10.1938

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

CeDy2Sn2Rh5

2.00 · 10.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1599

eV/atom

形成能

-0.6743

eV/atom

校正后总能量

-133.2936

原始总能量

-133.2936

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0670

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

DyRh2 Ce2SnRh5 DySnRh

计算时间

2022-07-15 03:04:25.452252

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: agm005137663).

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 agm005137663
data_agm005137663
_cell_length_a     3.84131
_cell_length_b     10.19381
_cell_length_c     10.19381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.16550
_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
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.66720 0.16720 1.00000
  Dy2 Dy 0.00000 0.33280 0.83280 1.00000
  Dy3 Dy 0.00000 0.16720 0.33280 1.00000
  Dy4 Dy 0.00000 0.83280 0.66720 1.00000
  Sn1 Sn 0.00000 0.13016 0.63016 1.00000
  Sn2 Sn 0.00000 0.86984 0.36984 1.00000
  Sn3 Sn 0.00000 0.63016 0.86984 1.00000
  Sn4 Sn 0.00000 0.36984 0.13016 1.00000
  Rh1 Rh 0.50000 0.20195 0.06150 1.00000
  Rh2 Rh 0.50000 0.79805 0.93850 1.00000
  Rh3 Rh 0.50000 0.06150 0.79805 1.00000
  Rh4 Rh 0.50000 0.70195 0.43850 1.00000
  Rh5 Rh 0.50000 0.93850 0.20195 1.00000
  Rh6 Rh 0.50000 0.29805 0.56150 1.00000
  Rh7 Rh 0.50000 0.56150 0.70195 1.00000
  Rh8 Rh 0.50000 0.43850 0.29805 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000

获取直接链接