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PrY5Pd2

Alexandria ALEX

Alex-ID: agm006016883 · 空间群: Cmcm (#63)

基础信息

化学式
PrY5Pd2
Alex-ID
agm006016883
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
459.32
ų
晶胞参数 a
3.8834
Å
晶胞参数 b
6.7679
Å
晶胞参数 c
18.2432
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.67
°

组成

元素组成(原子分数)
组成信息
化学式
PrY5Pd2
Pr
2.00 · 12.5%
Y
10.00 · 62.5%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1074
eV/atom
形成能
-0.3625
eV/atom
校正后总能量
-100.7690
eV
原始总能量
-100.7690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
18.1979
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C5_488_spg63

分解产物

Y3Pd YPd Pr

计算时间

2023-09-05 21:19:43

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: agm006016883).

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 agm006016883
data_agm006016883
_cell_length_a     3.88343
_cell_length_b     6.76786
_cell_length_c     18.24323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.67259
_cell_volume       459.32042
_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 0.65053 0.30106 0.75000 1.00000
  Pr2 Pr 0.34947 0.69894 0.25000 1.00000
  Y1 Y 0.94597 0.89193 0.89889 1.00000
  Y2 Y 0.94597 0.89193 0.60111 1.00000
  Y3 Y 0.34438 0.68877 0.45614 1.00000
  Y4 Y 0.34438 0.68877 0.04386 1.00000
  Y5 Y 0.61376 0.22751 0.25000 1.00000
  Y6 Y 0.38624 0.77249 0.75000 1.00000
  Y7 Y 0.65562 0.31123 0.54386 1.00000
  Y8 Y 0.65562 0.31123 0.95614 1.00000
  Y9 Y 0.05403 0.10807 0.10111 1.00000
  Y10 Y 0.05403 0.10807 0.39889 1.00000
  Pd1 Pd 0.74044 0.48089 0.37411 1.00000
  Pd2 Pd 0.74044 0.48089 0.12589 1.00000
  Pd3 Pd 0.25956 0.51911 0.62589 1.00000
  Pd4 Pd 0.25956 0.51911 0.87411 1.00000
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