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Pm3Si3Pd

Alexandria ALEX

Alex-ID: agm045991491 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm3Si3Pd
Alex-ID
agm045991491
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
308.89
ų
晶胞参数 a
5.8195
Å
晶胞参数 b
5.8195
Å
晶胞参数 c
14.3738
Å
α 角
67.77
°
β 角
112.23
°
γ 角
135.97
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Si3Pd
Pm
6.00 · 42.9%
Si
6.00 · 42.9%
Pd
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8469
eV/atom
校正后总能量
-83.2846
eV
原始总能量
-83.2846
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0327
eV
费米能级态密度
10.4872
总磁矩
0.0011
μB

其他信息

原型 ID

AB3C3_34_spg12

分解产物

Pm3Si3Pd

计算时间

2024-12-06 06:32:38

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: agm045991491).

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 agm045991491
data_agm045991491
_cell_length_a     5.81951
_cell_length_b     5.81951
_cell_length_c     14.37376
_cell_angle_alpha  67.77131
_cell_angle_beta   112.22869
_cell_angle_gamma  135.96945
_cell_volume       308.88946
_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 0.34812 0.65188 0.87713 1.00000
  Pm2 Pm 0.65188 0.34812 0.12287 1.00000
  Pm3 Pm 0.01778 0.98222 0.27274 1.00000
  Pm4 Pm 0.98222 0.01778 0.72726 1.00000
  Pm5 Pm 0.18065 0.81935 0.57657 1.00000
  Pm6 Pm 0.81935 0.18065 0.42343 1.00000
  Si1 Si 0.08087 0.91913 0.95709 1.00000
  Si2 Si 0.91913 0.08087 0.04291 1.00000
  Si3 Si 0.46709 0.53291 0.57513 1.00000
  Si4 Si 0.53291 0.46709 0.42487 1.00000
  Si5 Si 0.31341 0.68659 0.27063 1.00000
  Si6 Si 0.68659 0.31341 0.72937 1.00000
  Pd1 Pd 0.34391 0.65609 0.09703 1.00000
  Pd2 Pd 0.65609 0.34391 0.90297 1.00000
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