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Pr8As11Pd18

Alexandria ALEX

Alex-ID: agm008290129 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Pr8As11Pd18
Alex-ID
agm008290129
元素数
3
位点数
74
空间群
P-6m2 (#187)
晶系
hexagonal
体积
1,467.85
ų
晶胞参数 a
20.0667
Å
晶胞参数 b
20.0667
Å
晶胞参数 c
4.2092
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8As11Pd18
Pr
16.00 · 21.6%
As
22.00 · 29.7%
Pd
36.00 · 48.6%

能量与稳定性

凸包上方能量
0.0174
eV/atom
形成能
-0.8982
eV/atom
校正后总能量
-432.2382
eV
原始总能量
-432.2382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
37.2221
总磁矩
0.0001
μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

Pr8AsPd24 PrAsPd Pr7As12Pd17

计算时间

2024-08-05 09:14:14.524113

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: agm008290129).

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 agm008290129
data_agm008290129
_cell_length_a     20.06674
_cell_length_b     20.06674
_cell_length_c     4.20918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1467.85069
_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
  Pr1 Pr 0.61984 0.80992 0.50000 1.00000
  Pr2 Pr 0.19008 0.80992 0.50000 1.00000
  Pr3 Pr 0.19008 0.38016 0.50000 1.00000
  Pr4 Pr 0.18631 0.59316 0.50000 1.00000
  Pr5 Pr 0.40684 0.59316 0.50000 1.00000
  Pr6 Pr 0.40684 0.81369 0.50000 1.00000
  Pr7 Pr 0.22041 0.11020 0.00000 1.00000
  Pr8 Pr 0.88980 0.11020 0.00000 1.00000
  Pr9 Pr 0.88980 0.77959 0.00000 1.00000
  Pr10 Pr 0.45126 0.33654 0.00000 1.00000
  Pr11 Pr 0.66346 0.11472 0.00000 1.00000
  Pr12 Pr 0.45126 0.11472 0.00000 1.00000
  Pr13 Pr 0.88528 0.54874 0.00000 1.00000
  Pr14 Pr 0.66346 0.54874 0.00000 1.00000
  Pr15 Pr 0.88528 0.33654 0.00000 1.00000
  Pr16 Pr 0.66667 0.33333 0.00000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.95328 0.47664 0.50000 1.00000
  As3 As 0.52336 0.47664 0.50000 1.00000
  As4 As 0.52336 0.04672 0.50000 1.00000
  As5 As 0.33368 0.45501 0.00000 1.00000
  As6 As 0.54499 0.87867 0.00000 1.00000
  As7 As 0.33368 0.87867 0.00000 1.00000
  As8 As 0.12133 0.66632 0.00000 1.00000
  As9 As 0.54499 0.66632 0.00000 1.00000
  As10 As 0.12133 0.45501 0.00000 1.00000
  As11 As 0.75328 0.87664 0.00000 1.00000
  As12 As 0.12336 0.87664 0.00000 1.00000
  As13 As 0.12336 0.24672 0.00000 1.00000
  As14 As 0.94870 0.68703 0.50000 1.00000
  As15 As 0.31297 0.26167 0.50000 1.00000
  As16 As 0.94870 0.26167 0.50000 1.00000
  As17 As 0.73833 0.05130 0.50000 1.00000
  As18 As 0.31297 0.05130 0.50000 1.00000
  As19 As 0.73833 0.68703 0.50000 1.00000
  As20 As 0.52481 0.26241 0.50000 1.00000
  As21 As 0.73759 0.26241 0.50000 1.00000
  As22 As 0.73759 0.47519 0.50000 1.00000
  Pd1 Pd 0.09183 0.04592 0.50000 1.00000
  Pd2 Pd 0.95408 0.04592 0.50000 1.00000
  Pd3 Pd 0.95408 0.90817 0.50000 1.00000
  Pd4 Pd 0.37341 0.40901 0.50000 1.00000
  Pd5 Pd 0.59099 0.96440 0.50000 1.00000
  Pd6 Pd 0.37341 0.96440 0.50000 1.00000
  Pd7 Pd 0.03560 0.62659 0.50000 1.00000
  Pd8 Pd 0.59099 0.62659 0.50000 1.00000
  Pd9 Pd 0.03560 0.40901 0.50000 1.00000
  Pd10 Pd 0.03695 0.73028 0.00000 1.00000
  Pd11 Pd 0.26972 0.30668 0.00000 1.00000
  Pd12 Pd 0.03695 0.30668 0.00000 1.00000
  Pd13 Pd 0.69332 0.96305 0.00000 1.00000
  Pd14 Pd 0.26972 0.96305 0.00000 1.00000
  Pd15 Pd 0.69332 0.73028 0.00000 1.00000
  Pd16 Pd 0.03707 0.51854 0.00000 1.00000
  Pd17 Pd 0.48146 0.51854 0.00000 1.00000
  Pd18 Pd 0.48146 0.96293 0.00000 1.00000
  Pd19 Pd 0.47579 0.73790 0.00000 1.00000
  Pd20 Pd 0.26210 0.73790 0.00000 1.00000
  Pd21 Pd 0.26210 0.52421 0.00000 1.00000
  Pd22 Pd 0.81151 0.40575 0.50000 1.00000
  Pd23 Pd 0.59425 0.40575 0.50000 1.00000
  Pd24 Pd 0.59425 0.18849 0.50000 1.00000
  Pd25 Pd 0.03360 0.82757 0.50000 1.00000
  Pd26 Pd 0.17243 0.20604 0.50000 1.00000
  Pd27 Pd 0.03360 0.20604 0.50000 1.00000
  Pd28 Pd 0.79396 0.96640 0.50000 1.00000
  Pd29 Pd 0.17243 0.96640 0.50000 1.00000
  Pd30 Pd 0.79396 0.82757 0.50000 1.00000
  Pd31 Pd 0.89123 0.94562 0.00000 1.00000
  Pd32 Pd 0.05438 0.94562 0.00000 1.00000
  Pd33 Pd 0.05438 0.10877 0.00000 1.00000
  Pd34 Pd 0.38159 0.19080 0.50000 1.00000
  Pd35 Pd 0.80920 0.19080 0.50000 1.00000
  Pd36 Pd 0.80920 0.61841 0.50000 1.00000
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