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Pm2BePd6

Alexandria ALEX

Alex-ID: agm005780418 · 空间群: R-3m (#166)

基础信息

化学式
Pm2BePd6
Alex-ID
agm005780418
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
156.49
ų
晶胞参数 a
6.1464
Å
晶胞参数 b
6.1464
Å
晶胞参数 c
6.0477
Å
α 角
58.66
°
β 角
58.66
°
γ 角
58.57
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2BePd6
Pm
2.00 · 22.2%
Be
1.00 · 11.1%
Pd
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8257
eV/atom
校正后总能量
-51.8159
eV
原始总能量
-51.8159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0958
eV
费米能级态密度
2.7880
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_322_spg12

分解产物

Pm2BePd6

计算时间

2023-07-06 11:46:04.825460

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: agm005780418).

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 agm005780418
data_agm005780418
_cell_length_a     6.14635
_cell_length_b     6.14635
_cell_length_c     6.04767
_cell_angle_alpha  58.65983
_cell_angle_beta   58.65982
_cell_angle_gamma  58.57321
_cell_volume       156.49451
_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 0.24912 0.24912 0.24336 1.00000
  Pm2 Pm 0.75088 0.75088 0.75664 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.23844 0.23844 0.75465 1.00000
  Pd2 Pd 0.23521 0.75795 0.24047 1.00000
  Pd3 Pd 0.76479 0.24205 0.75953 1.00000
  Pd4 Pd 0.75795 0.23521 0.24047 1.00000
  Pd5 Pd 0.24205 0.76479 0.75953 1.00000
  Pd6 Pd 0.76156 0.76156 0.24535 1.00000
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