Pm(SiPd3)3

Alexandria ALEX

Alex-ID: agm006014776 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pm(SiPd3)3

Alex-ID

agm006014776

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

207.28

Å³

晶胞参数 a

5.2138

晶胞参数 b

6.3975

晶胞参数 c

7.0482

α 角

83.30

β 角

68.29

γ 角

71.62

组成

元素组成（原子分数）

组成信息

化学式

Pm(SiPd3)3

1.00 · 7.7%

3.00 · 23.1%

9.00 · 69.2%

能量与稳定性

凸包上方能量

0.1302

eV/atom

形成能

-0.6323

eV/atom

校正后总能量

-75.9750

原始总能量

-75.9750

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5118

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_320_spg12

分解产物

Pm3(Si3Pd10)2 SiPd3 SiPd2

计算时间

2023-08-10 08:17:05.512939

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: agm006014776).

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 agm006014776
data_agm006014776
_cell_length_a     5.21375
_cell_length_b     6.39747
_cell_length_c     7.04816
_cell_angle_alpha  83.30278
_cell_angle_beta   68.29264
_cell_angle_gamma  71.62048
_cell_volume       207.27701
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.68562 0.77449 0.77965 1.00000
  Pd2 Pd 0.31438 0.22551 0.22035 1.00000
  Pd3 Pd 0.53473 0.22551 0.77965 1.00000
  Pd4 Pd 0.46527 0.77449 0.22035 1.00000
  Pd5 Pd 0.70095 0.31716 0.36478 1.00000
  Pd6 Pd 0.29905 0.68284 0.63522 1.00000
  Pd7 Pd 0.93426 0.68284 0.36478 1.00000
  Pd8 Pd 0.06574 0.31716 0.63522 1.00000
  Pd9 Pd 0.00000 0.50000 0.00000 1.00000

获取直接链接