Ce(Sb2Pd3)2

Alexandria ALEX

Alex-ID: agm003662480 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Ce(Sb2Pd3)2

Alex-ID

agm003662480

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

219.85

Å³

晶胞参数 a

4.2550

晶胞参数 b

7.7241

晶胞参数 c

7.7241

α 角

120.00

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

Ce(Sb2Pd3)2

1.00 · 9.1%

4.00 · 36.4%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0524

eV/atom

形成能

-0.5667

eV/atom

校正后总能量

-59.8136

原始总能量

-59.8136

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

11.1145

总磁矩

1.0711

μB

其他信息

原型 ID

AB4C6_3_spg187

分解产物

Ce3Sb5Pd6 Sb3Pd8 Sb8Pd11

计算时间

2022-04-08 12:21:50.041014

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: agm003662480).

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 agm003662480
data_agm003662480
_cell_length_a     4.25503
_cell_length_b     7.72412
_cell_length_c     7.72412
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.85229
_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
  Sb1 Sb 0.50000 0.81190 0.62379 1.00000
  Sb2 Sb 0.50000 0.37621 0.18810 1.00000
  Sb3 Sb 0.50000 0.81190 0.18810 1.00000
  Sb4 Sb 0.00000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.53893 0.07786 1.00000
  Pd2 Pd 0.50000 0.59241 0.79620 1.00000
  Pd3 Pd 0.00000 0.53893 0.46107 1.00000
  Pd4 Pd 0.00000 0.92214 0.46107 1.00000
  Pd5 Pd 0.50000 0.20380 0.79620 1.00000
  Pd6 Pd 0.50000 0.20380 0.40759 1.00000

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