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Pm3ScPd3

Alexandria ALEX

Alex-ID: agm003545484 · 空间群: C2/m (#12)

基础信息

化学式
Pm3ScPd3
Alex-ID
agm003545484
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
347.65
ų
晶胞参数 a
6.9943
Å
晶胞参数 b
6.9943
Å
晶胞参数 c
7.1812
Å
α 角
91.80
°
β 角
91.80
°
γ 角
97.81
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3ScPd3
Pm
6.00 · 42.9%
Sc
2.00 · 14.3%
Pd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1111
eV/atom
形成能
-0.6255
eV/atom
校正后总能量
-81.0806
eV
原始总能量
-81.0806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
12.0147
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

Pm7Pd3 Sc2Pd PmPd

计算时间

2022-04-04 07:30:57.370913

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: agm003545484).

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 agm003545484
data_agm003545484
_cell_length_a     6.99428
_cell_length_b     6.99428
_cell_length_c     7.18118
_cell_angle_alpha  91.79605
_cell_angle_beta   91.79605
_cell_angle_gamma  97.81063
_cell_volume       347.64778
_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 0.64935 0.64935 0.36928 1.00000
  Pm2 Pm 0.17294 0.82706 0.50000 1.00000
  Pm3 Pm 0.82706 0.17294 0.50000 1.00000
  Pm4 Pm 0.25762 0.74238 0.00000 1.00000
  Pm5 Pm 0.74238 0.25762 0.00000 1.00000
  Pm6 Pm 0.35065 0.35065 0.63072 1.00000
  Sc1 Sc 0.74969 0.74969 0.87627 1.00000
  Sc2 Sc 0.25031 0.25031 0.12373 1.00000
  Pd1 Pd 0.93514 0.93514 0.18191 1.00000
  Pd2 Pd 0.95631 0.51235 0.71233 1.00000
  Pd3 Pd 0.51235 0.95631 0.71233 1.00000
  Pd4 Pd 0.04369 0.48765 0.28767 1.00000
  Pd5 Pd 0.48765 0.04369 0.28767 1.00000
  Pd6 Pd 0.06486 0.06486 0.81809 1.00000
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