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Y2ThPd3

Alexandria ALEX

Alex-ID: agm017163751 · 空间群: P-1 (#2)

基础信息

化学式
Y2ThPd3
Alex-ID
agm017163751
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
281.05
ų
晶胞参数 a
5.7177
Å
晶胞参数 b
5.9571
Å
晶胞参数 c
8.8257
Å
α 角
81.69
°
β 角
73.76
°
γ 角
77.94
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ThPd3
Y
4.00 · 33.3%
Th
2.00 · 16.7%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8686
eV/atom
校正后总能量
-82.2767
eV
原始总能量
-82.2767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
7.8347
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1200_spg2

分解产物

Y2ThPd3

计算时间

2024-10-26 07:56:13.938715

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: agm017163751).

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 agm017163751
data_agm017163751
_cell_length_a     5.71770
_cell_length_b     5.95705
_cell_length_c     8.82569
_cell_angle_alpha  81.68673
_cell_angle_beta   73.75901
_cell_angle_gamma  77.94134
_cell_volume       281.05323
_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
  Y1 Y 0.77824 0.96202 0.69716 1.00000
  Y2 Y 0.22781 0.38133 0.62441 1.00000
  Y3 Y 0.77219 0.61867 0.37559 1.00000
  Y4 Y 0.22176 0.03798 0.30284 1.00000
  Th1 Th 0.22831 0.71656 0.95764 1.00000
  Th2 Th 0.77169 0.28344 0.04236 1.00000
  Pd1 Pd 0.68211 0.80147 0.04924 1.00000
  Pd2 Pd 0.31789 0.19853 0.95076 1.00000
  Pd3 Pd 0.32951 0.86140 0.61390 1.00000
  Pd4 Pd 0.32585 0.52741 0.27078 1.00000
  Pd5 Pd 0.67415 0.47259 0.72922 1.00000
  Pd6 Pd 0.67049 0.13860 0.38610 1.00000
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