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USn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592671 · 空间群: C2/m (#12)

基础信息

化学式
USn2P2Pd7
Alex-ID
agm004592671
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
229.59
ų
晶胞参数 a
4.0246
Å
晶胞参数 b
4.0246
Å
晶胞参数 c
14.2298
Å
α 角
86.44
°
β 角
86.44
°
γ 角
90.29
°

组成

元素组成(原子分数)
组成信息
化学式
USn2P2Pd7
U
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2606
eV/atom
形成能
-0.3593
eV/atom
校正后总能量
-70.7751
eV
原始总能量
-70.7751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
10.9245
总磁矩
2.0430
μB

其他信息

原型 ID

AB2C2D7_158_spg139

分解产物

SnPPd5 SnPd2 U(PPd)2 U3(PPd)4

计算时间

2022-06-26 04:55:53.202739

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: agm004592671).

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 agm004592671
data_agm004592671
_cell_length_a     4.02462
_cell_length_b     4.02462
_cell_length_c     14.22985
_cell_angle_alpha  86.44458
_cell_angle_beta   86.44458
_cell_angle_gamma  90.29093
_cell_volume       229.59313
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.87120 0.87120 0.40808 1.00000
  Sn2 Sn 0.12880 0.12880 0.59192 1.00000
  P1 P 0.55786 0.55786 0.75378 1.00000
  P2 P 0.44214 0.44214 0.24622 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.39149 0.39149 0.41074 1.00000
  Pd3 Pd 0.60851 0.60851 0.58926 1.00000
  Pd4 Pd 0.96325 0.46476 0.15344 1.00000
  Pd5 Pd 0.46476 0.96325 0.15344 1.00000
  Pd6 Pd 0.53524 0.03675 0.84656 1.00000
  Pd7 Pd 0.03675 0.53524 0.84656 1.00000
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